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ASINEX-ZINC04314503

 MMsINC code: MMs00325078
Type: Neutral
Formula: C10H13N5O2
SMILES:   O=C1NC(=O)N(c2nc3n(c12)CCCN3C)C
InChI:   InChI=1/C10H13N5O2/c1-13-4-3-5-15-6-7(11-9(13)15)14(2)10(17)12-8(6)16/h3-5H2,1-2H3,(H,12,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.42848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -1.67408  SlogP: 0.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468646  Sterimol/B1: 2.67504  Sterimol/B2: 2.85274  Sterimol/B3: 3.05705
  Sterimol/B4: 6.74093  Sterimol/L: 12.0455 
 
 Surface and Volume Properties
  Accessible surface: 419.054  Positive charged surface: 335.494  Negative charged surface: 83.5596  Volume: 208
  Hydrophobic surface: 263.473  Hydrophilic surface: 155.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.