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ASINEX-ZINC04857901

 MMsINC code: MMs00386054
Type: Neutral
Formula: C12H12N4O2
SMILES:   OC(=O)c1ccc(Nc2nc(nc(c2)C)N)cc1
InChI:   InChI=1/C12H12N4O2/c1-7-6-10(16-12(13)14-7)15-9-4-2-8(3-5-9)11(17)18/h2-6H,1H3,(H,17,18)(H3,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -2.82473  SlogP: 1.80902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244274  Sterimol/B1: 2.66113  Sterimol/B2: 2.68079  Sterimol/B3: 3.52646
  Sterimol/B4: 5.44714  Sterimol/L: 15.4085 
 
 Surface and Volume Properties
  Accessible surface: 460.057  Positive charged surface: 293.514  Negative charged surface: 166.542  Volume: 224
  Hydrophobic surface: 245.553  Hydrophilic surface: 214.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00386055
ASINEX-ZINC04857901