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CHEMBRIDGE-ZINC00229277

 MMsINC code: MMs00596909
Type: Neutral
Formula: C14H13N5O3
SMILES:   O=C(N\N=C\c1cc([N+](=O)[O-])ccc1)c1[nH]nc(c1)C1CC1
InChI:   InChI=1/C14H13N5O3/c20-14(13-7-12(16-17-13)10-4-5-10)18-15-8-9-2-1-3-11(6-9)19(21)22/h1-3,6-8,10H,4-5H2,(H,16,17)(H,18,20)/b15-8+

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Potential Energy
Epot(MMFF94)=85.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.29 g/mol  logS: -3.53223  SlogP: 1.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00895868  Sterimol/B1: 2.55845  Sterimol/B2: 2.66003  Sterimol/B3: 3.31624
  Sterimol/B4: 6.07752  Sterimol/L: 19.5175 
 
 Surface and Volume Properties
  Accessible surface: 547.63  Positive charged surface: 274.169  Negative charged surface: 273.462  Volume: 269.125
  Hydrophobic surface: 280.152  Hydrophilic surface: 267.478
 
 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.