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ASINEX-ZINC04322632

 MMsINC code: MMs00325970
Type: Neutral
Formula: C6H10N4O3
SMILES:   OCCNc1n(cnc1[N+](=O)[O-])C
InChI:   InChI=1/C6H10N4O3/c1-9-4-8-6(10(12)13)5(9)7-2-3-11/h4,7,11H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.171 g/mol  logS: -0.88978  SlogP: 0.0917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636891  Sterimol/B1: 2.33896  Sterimol/B2: 2.6007  Sterimol/B3: 2.68646
  Sterimol/B4: 7.17682  Sterimol/L: 10.2742 
 
 Surface and Volume Properties
  Accessible surface: 365.079  Positive charged surface: 243.805  Negative charged surface: 121.274  Volume: 156.875
  Hydrophobic surface: 186.507  Hydrophilic surface: 178.572
 
 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.