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LOPAC-ZINC00001492

 MMsINC code: MMs02125269
Type: Neutral
Formula: C12H12N4O3
SMILES:   o1cccc1CN1c2nc([nH]c2C(=O)N(C)C1=O)C
InChI:   InChI=1/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.253 g/mol  logS: -2.30608  SlogP: 1.78972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130779  Sterimol/B1: 2.62007  Sterimol/B2: 3.04454  Sterimol/B3: 3.64037
  Sterimol/B4: 8.41823  Sterimol/L: 12.358 
 
 Surface and Volume Properties
  Accessible surface: 464.948  Positive charged surface: 297.87  Negative charged surface: 167.078  Volume: 229.5
  Hydrophobic surface: 339.763  Hydrophilic surface: 125.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.