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IFLAB-ZINC04941854

 MMsINC code: MMs02069008
Type: Neutral
Formula: C9H14N6
SMILES:   n1cnc2n(nnc2c1NCCCC)C
InChI:   InChI=1/C9H14N6/c1-3-4-5-10-8-7-9(12-6-11-8)15(2)14-13-7/h6H,3-5H2,1-2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.253 g/mol  logS: -1.86995  SlogP: 1.3295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188377  Sterimol/B1: 2.37501  Sterimol/B2: 2.51319  Sterimol/B3: 3.41201
  Sterimol/B4: 5.29515  Sterimol/L: 15.3821 
 
 Surface and Volume Properties
  Accessible surface: 441.35  Positive charged surface: 340.065  Negative charged surface: 101.285  Volume: 200.25
  Hydrophobic surface: 277.108  Hydrophilic surface: 164.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.