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CHEMBLOCK-ZINC01432159

 MMsINC code: MMs00524284
Type: Neutral
Formula: C14H14N6O3
SMILES:   O=C(NCCc1[nH]c2c(n1)cccc2)Cn1nc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H14N6O3/c21-14(9-19-8-6-13(18-19)20(22)23)15-7-5-12-16-10-3-1-2-4-11(10)17-12/h1-4,6,8H,5,7,9H2,(H,15,21)(H,16,17)

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Potential Energy
Epot(MMFF94)=78.6088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.305 g/mol  logS: -3.06988  SlogP: 1.29287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447808  Sterimol/B1: 3.5129  Sterimol/B2: 3.67517  Sterimol/B3: 4.08978
  Sterimol/B4: 4.82804  Sterimol/L: 18.5554 
 
 Surface and Volume Properties
  Accessible surface: 576.75  Positive charged surface: 320.629  Negative charged surface: 256.12  Volume: 277.25
  Hydrophobic surface: 352.465  Hydrophilic surface: 224.285
 
 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.