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IBS-ZINC00055770

 MMsINC code: MMs01728965
Type: Neutral
Formula: C16H19N5O3
SMILES:   O=C(N\N=C(/C)\c1ccc([N+](=O)[O-])cc1)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C16H19N5O3/c1-10(13-4-6-14(7-5-13)21(23)24)17-20-16(22)9-8-15-11(2)18-19-12(15)3/h4-7H,8-9H2,1-3H3,(H,18,19)(H,20,22)/b17-10+

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Potential Energy
Epot(MMFF94)=98.5342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.36 g/mol  logS: -3.64075  SlogP: 2.40771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742861  Sterimol/B1: 2.15105  Sterimol/B2: 3.70902  Sterimol/B3: 4.68687
  Sterimol/B4: 6.90543  Sterimol/L: 19.2563 
 
 Surface and Volume Properties
  Accessible surface: 599.179  Positive charged surface: 325.908  Negative charged surface: 273.271  Volume: 308.625
  Hydrophobic surface: 392.167  Hydrophilic surface: 207.012
 
 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.