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PUBCHEM-ZINC00983369

 MMsINC code: MMs02749108
Type: Ionized
Formula: C12H11N4O2-
SMILES:   O=C([O-])CN1c2c(-n3nc(nc13)CC)cccc2
InChI:   InChI=1/C12H12N4O2/c1-2-10-13-12-15(7-11(17)18)8-5-3-4-6-9(8)16(12)14-10/h3-6H,2,7H2,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.246 g/mol  logS: -2.85911  SlogP: 0.03107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582678  Sterimol/B1: 2.22022  Sterimol/B2: 4.20818  Sterimol/B3: 4.88839
  Sterimol/B4: 5.38425  Sterimol/L: 13.2435 
 
 Surface and Volume Properties
  Accessible surface: 455.403  Positive charged surface: 260.378  Negative charged surface: 195.025  Volume: 220.875
  Hydrophobic surface: 306.427  Hydrophilic surface: 148.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02749107
PUBCHEM-ZINC00983369