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NCID-ZINC04916543

 MMsINC code: MMs02415874
Type: Neutral
Formula: C17H19N5O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1OCc1ccccc1)N
InChI:   InChI=1/C17H19N5O6/c18-16-20-13-10(14(26)21-16)19-17(27-7-8-4-2-1-3-5-8)22(13)15-12(25)11(24)9(6-23)28-15/h1-5,9,11-12,15,23-25H,6-7H2,(H3,18,20,21,26)/t9-,11+,12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.368 g/mol  logS: -3.08568  SlogP: -0.8749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688954  Sterimol/B1: 3.47356  Sterimol/B2: 3.77806  Sterimol/B3: 4.81252
  Sterimol/B4: 7.03699  Sterimol/L: 16.1121 
 
 Surface and Volume Properties
  Accessible surface: 601.651  Positive charged surface: 409.906  Negative charged surface: 191.744  Volume: 332
  Hydrophobic surface: 317.732  Hydrophilic surface: 283.919
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.