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NCID-ZINC01767305

 MMsINC code: MMs02370142
Type: Neutral
Formula: C12H16N4
SMILES:   n1c2NCCCCCCCc1ncc2C#N
InChI:   InChI=1/C12H16N4/c13-8-10-9-15-11-6-4-2-1-3-5-7-14-12(10)16-11/h9H,1-7H2,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.288 g/mol  logS: -2.39783  SlogP: 2.26675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948675  Sterimol/B1: 2.86661  Sterimol/B2: 2.88283  Sterimol/B3: 3.18267
  Sterimol/B4: 6.70514  Sterimol/L: 12.4717 
 
 Surface and Volume Properties
  Accessible surface: 412.539  Positive charged surface: 309.74  Negative charged surface: 102.798  Volume: 219.125
  Hydrophobic surface: 285.948  Hydrophilic surface: 126.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.