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ASINEX-ZINC00192412

 MMsINC code: MMs00089078
Type: Tautomer
Formula: C11H13N3O2
SMILES:   O=C/1NCCC\C\1=C(/O)\Nc1ccncc1
InChI:   InChI=1/C11H13N3O2/c15-10-9(2-1-5-13-10)11(16)14-8-3-6-12-7-4-8/h3-4,6-7,16H,1-2,5H2,(H,12,14)(H,13,15)/b11-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -0.57375  SlogP: 1.1731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487677  Sterimol/B1: 2.37403  Sterimol/B2: 2.4183  Sterimol/B3: 3.60534
  Sterimol/B4: 5.46963  Sterimol/L: 13.4062 
 
 Surface and Volume Properties
  Accessible surface: 422.632  Positive charged surface: 327.535  Negative charged surface: 95.0965  Volume: 204.75
  Hydrophobic surface: 303.03  Hydrophilic surface: 119.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00089075
ASINEX-ZINC00192412