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ASINEX-ZINC04006782

 MMsINC code: MMs00295753
Type: Neutral
Formula: C10H12N4O3
SMILES:   o1nc2c(n1)ccc(N(CC)CC)c2[N+](=O)[O-]
InChI:   InChI=1/C10H12N4O3/c1-3-13(4-2)8-6-5-7-9(12-17-11-7)10(8)14(15)16/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.231 g/mol  logS: -3.21159  SlogP: 1.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301703  Sterimol/B1: 3.30057  Sterimol/B2: 3.40565  Sterimol/B3: 5.29277
  Sterimol/B4: 5.30326  Sterimol/L: 11.5811 
 
 Surface and Volume Properties
  Accessible surface: 409.958  Positive charged surface: 222.255  Negative charged surface: 187.703  Volume: 203.625
  Hydrophobic surface: 195.583  Hydrophilic surface: 214.375
 
 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.