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IBS-ZINC00509849

 MMsINC code: MMs01743460
Type: Neutral
Formula: C12H13N3O
SMILES:   O1CCN(CC1)c1ncnc2c1cccc2
InChI:   InChI=1/C12H13N3O/c1-2-4-11-10(3-1)12(14-9-13-11)15-5-7-16-8-6-15/h1-4,9H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.256 g/mol  logS: -2.66457  SlogP: 1.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140196  Sterimol/B1: 2.56285  Sterimol/B2: 3.57755  Sterimol/B3: 3.57891
  Sterimol/B4: 7.23574  Sterimol/L: 11.9359 
 
 Surface and Volume Properties
  Accessible surface: 415.156  Positive charged surface: 312.957  Negative charged surface: 99.1538  Volume: 207.125
  Hydrophobic surface: 330.623  Hydrophilic surface: 84.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.