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ASINEX-ZINC04894761

 MMsINC code: MMs00397357
Type: Neutral
Formula: C9H10N4O4
SMILES:   o1nc2c(n1)ccc(N(CCO)C)c2[N+](=O)[O-]
InChI:   InChI=1/C9H10N4O4/c1-12(4-5-14)7-3-2-6-8(11-17-10-6)9(7)13(15)16/h2-3,14H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.203 g/mol  logS: -2.35463  SlogP: 0.5595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315101  Sterimol/B1: 2.43795  Sterimol/B2: 2.82434  Sterimol/B3: 5.28948
  Sterimol/B4: 6.04631  Sterimol/L: 10.6044 
 
 Surface and Volume Properties
  Accessible surface: 394.797  Positive charged surface: 237.807  Negative charged surface: 156.99  Volume: 195.375
  Hydrophobic surface: 188.682  Hydrophilic surface: 206.115
 
 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.