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PUBCHEM-ZINC02013055

 MMsINC code: MMs02850331
Type: Neutral
Formula: C9H17N5
SMILES:   n1c(nc(nc1NCC)NCC)CC
InChI:   InChI=1/C9H17N5/c1-4-7-12-8(10-5-2)14-9(13-7)11-6-3/h4-6H2,1-3H3,(H2,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-57.7949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.27 g/mol  logS: -2.09508  SlogP: 1.29757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666067  Sterimol/B1: 2.03925  Sterimol/B2: 3.4094  Sterimol/B3: 5.78973
  Sterimol/B4: 5.79334  Sterimol/L: 11.9264 
 
 Surface and Volume Properties
  Accessible surface: 453.331  Positive charged surface: 355.173  Negative charged surface: 98.1585  Volume: 204.375
  Hydrophobic surface: 285.039  Hydrophilic surface: 168.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.