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CHEMDIV-ZINC00192403

 MMsINC code: MMs00837536
Type: Tautomer
Formula: C11H13N3O2
SMILES:   OC=1NCCCC=1C(=O)Nc1ncccc1
InChI:   InChI=1/C11H13N3O2/c15-10-8(4-3-7-13-10)11(16)14-9-5-1-2-6-12-9/h1-2,5-6,13,15H,3-4,7H2,(H,12,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -0.88501  SlogP: 1.1731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192871  Sterimol/B1: 2.8371  Sterimol/B2: 2.87782  Sterimol/B3: 2.95878
  Sterimol/B4: 5.48221  Sterimol/L: 14.0909 
 
 Surface and Volume Properties
  Accessible surface: 423.515  Positive charged surface: 314.675  Negative charged surface: 108.84  Volume: 204.625
  Hydrophobic surface: 302.204  Hydrophilic surface: 121.311
 
 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:


MMs00837535
CHEMDIV-ZINC00192403