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PUBCHEM-ZINC00330504

 MMsINC code: MMs02656497
Type: Neutral
Formula: C9H17N5
SMILES:   n1c(C)c(N)c(nc1NCC)NCC
InChI:   InChI=1/C9H17N5/c1-4-11-8-7(10)6(3)13-9(14-8)12-5-2/h4-5,10H2,1-3H3,(H2,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.27 g/mol  logS: -1.48235  SlogP: 1.23082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286263  Sterimol/B1: 2.37568  Sterimol/B2: 2.51296  Sterimol/B3: 2.56004
  Sterimol/B4: 7.51634  Sterimol/L: 13.201 
 
 Surface and Volume Properties
  Accessible surface: 444.556  Positive charged surface: 356.846  Negative charged surface: 87.7095  Volume: 204.375
  Hydrophobic surface: 285.702  Hydrophilic surface: 158.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.