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ASINEX-ZINC00792187

 MMsINC code: MMs00165207
Type: Neutral
Formula: C12H12N4O3
SMILES:   O=C1n2nc(C)c(c2NC(=C1)CC(OCC)=O)C#N
InChI:   InChI=1/C12H12N4O3/c1-3-19-11(18)5-8-4-10(17)16-12(14-8)9(6-13)7(2)15-16/h4,14H,3,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.253 g/mol  logS: -2.21179  SlogP: 0.966004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0513873  Sterimol/B1: 2.77871  Sterimol/B2: 3.86942  Sterimol/B3: 4.4876
  Sterimol/B4: 5.8328  Sterimol/L: 15.77 
 
 Surface and Volume Properties
  Accessible surface: 497.539  Positive charged surface: 294.823  Negative charged surface: 202.717  Volume: 235
  Hydrophobic surface: 283.653  Hydrophilic surface: 213.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.