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LOPAC-ZINC02539813

 MMsINC code: MMs02125713
Type: Neutral
Formula: C11H13N3O
SMILES:   O=C(N)c1cc2c([nH]cc2CCN)cc1
InChI:   InChI=1/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -1.65329  SlogP: 0.76797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437136  Sterimol/B1: 2.55718  Sterimol/B2: 3.03348  Sterimol/B3: 4.25831
  Sterimol/B4: 5.28326  Sterimol/L: 12.3115 
 
 Surface and Volume Properties
  Accessible surface: 412.953  Positive charged surface: 273.575  Negative charged surface: 134.38  Volume: 198.125
  Hydrophobic surface: 197.671  Hydrophilic surface: 215.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02125714
LOPAC-ZINC02539813