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IBS-ZINC00233099

 MMsINC code: MMs01733321
Type: Neutral
Formula: C15H17N5O3
SMILES:   O=C(N\N=C(/C)\c1cc([N+](=O)[O-])ccc1)c1[nH]nc(c1)C(C)C
InChI:   InChI=1/C15H17N5O3/c1-9(2)13-8-14(18-17-13)15(21)19-16-10(3)11-5-4-6-12(7-11)20(22)23/h4-9H,1-3H3,(H,17,18)(H,19,21)/b16-10+

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Potential Energy
Epot(MMFF94)=92.4577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.333 g/mol  logS: -3.94043  SlogP: 2.5953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195751  Sterimol/B1: 2.04389  Sterimol/B2: 4.49507  Sterimol/B3: 4.72876
  Sterimol/B4: 5.40766  Sterimol/L: 17.9318 
 
 Surface and Volume Properties
  Accessible surface: 578.494  Positive charged surface: 299.353  Negative charged surface: 279.141  Volume: 291.625
  Hydrophobic surface: 336.684  Hydrophilic surface: 241.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.