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ASINEX-ZINC00460035

 MMsINC code: MMs00135653
Type: Neutral
Formula: C13H19N3O
SMILES:   O=C(N)CCN1CCCCC1c1cccnc1
InChI:   InChI=1/C13H19N3O/c14-13(17)6-9-16-8-2-1-5-12(16)11-4-3-7-15-10-11/h3-4,7,10,12H,1-2,5-6,8-9H2,(H2,14,17)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -0.91282  SlogP: 1.5795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153839  Sterimol/B1: 2.81419  Sterimol/B2: 2.96583  Sterimol/B3: 3.90473
  Sterimol/B4: 8.59224  Sterimol/L: 11.3978 
 
 Surface and Volume Properties
  Accessible surface: 461.4  Positive charged surface: 349.274  Negative charged surface: 112.126  Volume: 236.625
  Hydrophobic surface: 335.951  Hydrophilic surface: 125.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00135654
ASINEX-ZINC00460035