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ASINEX-ZINC04499323

 MMsINC code: MMs00343716
Type: Neutral
Formula: C13H14N6O4
SMILES:   o1nc(C(=O)N2CCN(CC2)c2ccc([N+](=O)[O-])cc2)c(n1)N
InChI:   InChI=1/C13H14N6O4/c14-12-11(15-23-16-12)13(20)18-7-5-17(6-8-18)9-1-3-10(4-2-9)19(21)22/h1-4H,5-8H2,(H2,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.293 g/mol  logS: -2.91007  SlogP: 0.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562692  Sterimol/B1: 2.96897  Sterimol/B2: 3.29721  Sterimol/B3: 3.7747
  Sterimol/B4: 5.14256  Sterimol/L: 16.859 
 
 Surface and Volume Properties
  Accessible surface: 513.96  Positive charged surface: 303.624  Negative charged surface: 210.336  Volume: 266.375
  Hydrophobic surface: 241.818  Hydrophilic surface: 272.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.