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ASINEX-ZINC00187844

 MMsINC code: MMs00088050
Type: Neutral
Formula: C16H15N5O
SMILES:   O(c1ccc(cc1)-c1nc(nc(n1)N)N)c1ccc(cc1)C
InChI:   InChI=1/C16H15N5O/c1-10-2-6-12(7-3-10)22-13-8-4-11(5-9-13)14-19-15(17)21-16(18)20-14/h2-9H,1H3,(H4,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=-9.58391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.33 g/mol  logS: -6.03773  SlogP: 2.80372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824497  Sterimol/B1: 2.39312  Sterimol/B2: 4.4773  Sterimol/B3: 4.5095
  Sterimol/B4: 5.85187  Sterimol/L: 16.5413 
 
 Surface and Volume Properties
  Accessible surface: 548.749  Positive charged surface: 352.873  Negative charged surface: 190.711  Volume: 281
  Hydrophobic surface: 345.714  Hydrophilic surface: 203.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.