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PUBCHEM-ZINC06754487

 MMsINC code: MMs03851020
Type: Neutral
Formula: C10H13N5O2
SMILES:   OC(=O)C(Nc1ncnc2[nH]cnc12)C(C)C
InChI:   InChI=1/C10H13N5O2/c1-5(2)6(10(16)17)15-9-7-8(12-3-11-7)13-4-14-9/h3-6H,1-2H3,(H,16,17)(H2,11,12,13,14,15)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -2.30625  SlogP: 0.874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930588  Sterimol/B1: 2.28592  Sterimol/B2: 2.76401  Sterimol/B3: 4.17825
  Sterimol/B4: 6.17622  Sterimol/L: 12.2503 
 
 Surface and Volume Properties
  Accessible surface: 424.052  Positive charged surface: 320.126  Negative charged surface: 103.926  Volume: 209.875
  Hydrophobic surface: 195.371  Hydrophilic surface: 228.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03851021
PUBCHEM-ZINC06754487