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ACROSORGANICS-ZINC03860845

 MMsINC code: MMs00015595
Type: Neutral
Formula: C12H10N4O2
SMILES:   O=C1NC(=O)Nc2nc3cc(C)c(cc3nc12)C
InChI:   InChI=1/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -2.64912  SlogP: 1.52194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100582  Sterimol/B1: 2.10129  Sterimol/B2: 2.50717  Sterimol/B3: 2.93022
  Sterimol/B4: 5.40619  Sterimol/L: 13.3708 
 
 Surface and Volume Properties
  Accessible surface: 430.64  Positive charged surface: 249.423  Negative charged surface: 181.217  Volume: 211
  Hydrophobic surface: 209.542  Hydrophilic surface: 221.098
 
 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.