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CHEMDIV-ZINC00192403

 MMsINC code: MMs00837537
Type: Tautomer
Formula: C11H13N3O2
SMILES:   O=C/1NCCC\C\1=C(\O)/Nc1ncccc1
InChI:   InChI=1/C11H13N3O2/c15-10-8(4-3-7-13-10)11(16)14-9-5-1-2-6-12-9/h1-2,5-6,16H,3-4,7H2,(H,12,14)(H,13,15)/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2911 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: 0.0821803  Sterimol/B1: 2.29426  Sterimol/B2: 2.94298  Sterimol/B3: 4.08297
  Sterimol/B4: 4.71727  Sterimol/L: 13.2357 
 
 Surface and Volume Properties
  Accessible surface: 420.422  Positive charged surface: 303.56  Negative charged surface: 116.861  Volume: 203.75
  Hydrophobic surface: 293.229  Hydrophilic surface: 127.193
 
 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