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CHEMBLOCK-ZINC04342677

 MMsINC code: MMs00547583
Type: Neutral
Formula: C7H12N4O3
SMILES:   OCCNc1n(C)c(nc1[N+](=O)[O-])C
InChI:   InChI=1/C7H12N4O3/c1-5-9-7(11(13)14)6(10(5)2)8-3-4-12/h8,12H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=151.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.198 g/mol  logS: -0.88207  SlogP: 0.40012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526466  Sterimol/B1: 2.60469  Sterimol/B2: 2.67709  Sterimol/B3: 3.08086
  Sterimol/B4: 6.73942  Sterimol/L: 11.9322 
 
 Surface and Volume Properties
  Accessible surface: 389.601  Positive charged surface: 246.752  Negative charged surface: 142.849  Volume: 175.25
  Hydrophobic surface: 213.687  Hydrophilic surface: 175.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.