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ASINEX-ZINC04967369

 MMsINC code: MMs00416194
Type: Neutral
Formula: C16H15N5O3
SMILES:   O(CCCn1nc(nn1)-c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C16H15N5O3/c22-21(23)14-9-7-13(8-10-14)16-17-19-20(18-16)11-4-12-24-15-5-2-1-3-6-15/h1-3,5-10H,4,11-12H2

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Potential Energy
Epot(MMFF94)=86.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.328 g/mol  logS: -4.75185  SlogP: 2.9838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338254  Sterimol/B1: 3.22169  Sterimol/B2: 3.53307  Sterimol/B3: 3.81884
  Sterimol/B4: 5.12331  Sterimol/L: 20.8827 
 
 Surface and Volume Properties
  Accessible surface: 599.592  Positive charged surface: 300.598  Negative charged surface: 298.993  Volume: 294.5
  Hydrophobic surface: 447.115  Hydrophilic surface: 152.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.