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ASINEX-ZINC00234928

 MMsINC code: MMs00095489
Type: Neutral
Formula: C12H12N4O2
SMILES:   OC(=O)c1ccccc1Nc1nc(nc(c1)C)N
InChI:   InChI=1/C12H12N4O2/c1-7-6-10(16-12(13)14-7)15-9-5-3-2-4-8(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)=26.1359 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: 0.244463  Sterimol/B1: 2.03206  Sterimol/B2: 2.57005  Sterimol/B3: 6.04641
  Sterimol/B4: 6.16576  Sterimol/L: 12.9283 
 
 Surface and Volume Properties
  Accessible surface: 453.541  Positive charged surface: 295.078  Negative charged surface: 158.463  Volume: 222.375
  Hydrophobic surface: 246.497  Hydrophilic surface: 207.044
 
 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


MMs00095490
ASINEX-ZINC00234928