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PUBCHEM-ZINC02012601

 MMsINC code: MMs02850159
Type: Neutral
Formula: C10H19N5
SMILES:   n1c(nc(nc1NCCCC)NCC)C
InChI:   InChI=1/C10H19N5/c1-4-6-7-12-10-14-8(3)13-9(15-10)11-5-2/h4-7H2,1-3H3,(H2,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-56.0234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.297 g/mol  logS: -2.6103  SlogP: 1.82382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196871  Sterimol/B1: 2.376  Sterimol/B2: 2.51282  Sterimol/B3: 2.84333
  Sterimol/B4: 6.03875  Sterimol/L: 16.8739 
 
 Surface and Volume Properties
  Accessible surface: 495.255  Positive charged surface: 393.339  Negative charged surface: 101.915  Volume: 224.5
  Hydrophobic surface: 343.993  Hydrophilic surface: 151.262
 
 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.