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IBS-ZINC04302245

 MMsINC code: MMs01883502
Type: Neutral
Formula: C8H12N4O3
SMILES:   O1CCN(CC1)c1n(cnc1[N+](=O)[O-])C
InChI:   InChI=1/C8H12N4O3/c1-10-6-9-7(12(13)14)8(10)11-2-4-15-5-3-11/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -1.51475  SlogP: 0.5241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26914  Sterimol/B1: 2.1145  Sterimol/B2: 3.50318  Sterimol/B3: 3.68118
  Sterimol/B4: 7.59287  Sterimol/L: 10.1506 
 
 Surface and Volume Properties
  Accessible surface: 383.95  Positive charged surface: 280.319  Negative charged surface: 103.631  Volume: 184.125
  Hydrophobic surface: 256.647  Hydrophilic surface: 127.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.