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CHEMBLOCK-ZINC00252526

 MMsINC code: MMs00503477
Type: Neutral
Formula: C16H14N6O3
SMILES:   O=C(N\N=C\c1cc([N+](=O)[O-])ccc1)CCn1nnc2c1cccc2
InChI:   InChI=1/C16H14N6O3/c23-16(8-9-21-15-7-2-1-6-14(15)18-20-21)19-17-11-12-4-3-5-13(10-12)22(24)25/h1-7,10-11H,8-9H2,(H,19,23)/b17-11+

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Potential Energy
Epot(MMFF94)=86.0024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.327 g/mol  logS: -3.90253  SlogP: 2.1463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404058  Sterimol/B1: 3.20097  Sterimol/B2: 3.26043  Sterimol/B3: 4.88997
  Sterimol/B4: 5.03739  Sterimol/L: 20.4157 
 
 Surface and Volume Properties
  Accessible surface: 591.665  Positive charged surface: 288.47  Negative charged surface: 303.195  Volume: 302.625
  Hydrophobic surface: 370.853  Hydrophilic surface: 220.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00503478
CHEMBLOCK-ZINC00252526