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VITASM-ZINC04739886

 MMsINC code: MMs03963212
Type: Neutral
Formula: C13H19N5
SMILES:   n1n(C)c(\N=C\N(C)C2CCCCC2)c(c1)C#N
InChI:   InChI=1/C13H19N5/c1-17(12-6-4-3-5-7-12)10-15-13-11(8-14)9-16-18(13)2/h9-10,12H,3-7H2,1-2H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.33 g/mol  logS: -1.93541  SlogP: 2.57528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211843  Sterimol/B1: 2.02691  Sterimol/B2: 3.45886  Sterimol/B3: 5.09856
  Sterimol/B4: 7.97343  Sterimol/L: 12.8691 
 
 Surface and Volume Properties
  Accessible surface: 501.697  Positive charged surface: 390.989  Negative charged surface: 110.708  Volume: 256
  Hydrophobic surface: 405.661  Hydrophilic surface: 96.036
 
 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.