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NCID-ZINC01560228

 MMsINC code: MMs02222715
Type: Neutral
Formula: C13H15N5O4
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C=O
InChI:   InChI=1/C13H15N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h3-6,8-9,12H,1-2H3,(H2,14,15,16)/t6-,8+,9+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.294 g/mol  logS: -2.74735  SlogP: 0.1204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210937  Sterimol/B1: 2.35948  Sterimol/B2: 2.74161  Sterimol/B3: 5.80346
  Sterimol/B4: 6.51482  Sterimol/L: 13.0283 
 
 Surface and Volume Properties
  Accessible surface: 487.201  Positive charged surface: 365.733  Negative charged surface: 121.467  Volume: 262.125
  Hydrophobic surface: 224.751  Hydrophilic surface: 262.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.