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ASINEX-ZINC03877877

 MMsINC code: MMs00291167
Type: Neutral
Formula: C17H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1NCc1ccccc1
InChI:   InChI=1/C17H19N5O5/c23-7-10-12(24)13(25)16(27-10)22-14-11(15(26)20-8-19-14)21-17(22)18-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,23-25H,6-7H2,(H,18,21)(H,19,20,26)/t10-,12+,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.369 g/mol  logS: -2.78083  SlogP: -0.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113265  Sterimol/B1: 3.45136  Sterimol/B2: 4.05709  Sterimol/B3: 4.30219
  Sterimol/B4: 8.38089  Sterimol/L: 14.7653 
 
 Surface and Volume Properties
  Accessible surface: 617.77  Positive charged surface: 431.178  Negative charged surface: 186.592  Volume: 328
  Hydrophobic surface: 349.236  Hydrophilic surface: 268.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.