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ASINEX-ZINC04903067

 MMsINC code: MMs00399735
Type: Ionized
Formula: C12H14N3O2-
SMILES:   O=C([O-])CCCc1nc2cc(N)ccc2n1C
InChI:   InChI=1/C12H15N3O2/c1-15-10-6-5-8(13)7-9(10)14-11(15)3-2-4-12(16)17/h5-7H,2-4,13H2,1H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.263 g/mol  logS: -1.6263  SlogP: 0.58727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552125  Sterimol/B1: 2.2345  Sterimol/B2: 2.85523  Sterimol/B3: 4.41351
  Sterimol/B4: 6.0664  Sterimol/L: 15.587 
 
 Surface and Volume Properties
  Accessible surface: 456.615  Positive charged surface: 296.286  Negative charged surface: 160.329  Volume: 223.875
  Hydrophobic surface: 270.602  Hydrophilic surface: 186.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00399734
ASINEX-ZINC04903067