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PUBCHEM-ZINC02034629

 MMsINC code: MMs02860677
Type: Neutral
Formula: C7H12N4
SMILES:   n1c(nc(nc1C)NCC)C
InChI:   InChI=1/C7H12N4/c1-4-8-7-10-5(2)9-6(3)11-7/h4H2,1-3H3,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-30.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.201 g/mol  logS: -1.16019  SlogP: 0.92024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379885  Sterimol/B1: 2.3747  Sterimol/B2: 2.51339  Sterimol/B3: 4.01573
  Sterimol/B4: 5.14996  Sterimol/L: 11.6695 
 
 Surface and Volume Properties
  Accessible surface: 378.978  Positive charged surface: 280.108  Negative charged surface: 98.8698  Volume: 158.5
  Hydrophobic surface: 271.413  Hydrophilic surface: 107.565
 
 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.