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PUBCHEM-ZINC02571502

 MMsINC code: MMs02902886
Type: Ionized
Formula: C11H10N3O2-
SMILES:   O=C([O-])c1cnn(c1N)-c1ccc(cc1)C
InChI:   InChI=1/C11H11N3O2/c1-7-2-4-8(5-3-7)14-10(12)9(6-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.22 g/mol  logS: -2.2747  SlogP: 0.12642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016888  Sterimol/B1: 2.49652  Sterimol/B2: 2.49683  Sterimol/B3: 3.46259
  Sterimol/B4: 4.17214  Sterimol/L: 13.9636 
 
 Surface and Volume Properties
  Accessible surface: 411.054  Positive charged surface: 222.238  Negative charged surface: 188.816  Volume: 199.625
  Hydrophobic surface: 266.363  Hydrophilic surface: 144.691
 
 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:


MMs02902885
PUBCHEM-ZINC02571502