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NCID-ZINC01584925

 MMsINC code: MMs02241460
Type: Neutral
Formula: C11H16N4
SMILES:   [nH]1cc(c2c1nc(nc2NCCC)C)C
InChI:   InChI=1/C11H16N4/c1-4-5-12-10-9-7(2)6-13-11(9)15-8(3)14-10/h6H,4-5H2,1-3H3,(H2,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.277 g/mol  logS: -2.60416  SlogP: 2.39664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326389  Sterimol/B1: 2.37523  Sterimol/B2: 2.51213  Sterimol/B3: 5.419
  Sterimol/B4: 5.65087  Sterimol/L: 12.969 
 
 Surface and Volume Properties
  Accessible surface: 442.626  Positive charged surface: 318.877  Negative charged surface: 117.662  Volume: 213.125
  Hydrophobic surface: 329.11  Hydrophilic surface: 113.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.