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PUBCHEM-ZINC05319724

 MMsINC code: MMs03239386
Type: Neutral
Formula: C13H19N5
SMILES:   n1cc(N\C(=N\C(C(C)(C)C)C)\NC#N)ccc1
InChI:   InChI=1/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-6-5-7-15-8-11/h5-8,10H,1-4H3,(H2,16,17,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.33 g/mol  logS: -1.95788  SlogP: 2.35478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203625  Sterimol/B1: 2.18601  Sterimol/B2: 4.43896  Sterimol/B3: 6.01603
  Sterimol/B4: 6.78594  Sterimol/L: 12.3775 
 
 Surface and Volume Properties
  Accessible surface: 479.526  Positive charged surface: 311.462  Negative charged surface: 168.064  Volume: 255.125
  Hydrophobic surface: 288.495  Hydrophilic surface: 191.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.