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IBS-ZINC02257256

 MMsINC code: MMs01816730
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=C(NCCCN)\C(=N\O)\c1ccccc1
InChI:   InChI=1/C11H15N3O2/c12-7-4-8-13-11(15)10(14-16)9-5-2-1-3-6-9/h1-3,5-6,16H,4,7-8,12H2,(H,13,15)/b14-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -1.57071  SlogP: 0.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507442  Sterimol/B1: 2.72676  Sterimol/B2: 2.8947  Sterimol/B3: 3.99798
  Sterimol/B4: 7.27055  Sterimol/L: 14.9543 
 
 Surface and Volume Properties
  Accessible surface: 471.067  Positive charged surface: 309.646  Negative charged surface: 161.421  Volume: 217.125
  Hydrophobic surface: 290.849  Hydrophilic surface: 180.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01816731
IBS-ZINC02257256