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NCID-ZINC04430293

 MMsINC code: MMs02388173
Type: Neutral
Formula: C11H17N5
SMILES:   [nH]1ncc2c1ncnc2N(CCCCC)C
InChI:   InChI=1/C11H17N5/c1-3-4-5-6-16(2)11-9-7-14-15-10(9)12-8-13-11/h7-8H,3-6H2,1-2H3,(H,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.292 g/mol  logS: -3.13305  SlogP: 1.9793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375406  Sterimol/B1: 2.74595  Sterimol/B2: 3.43196  Sterimol/B3: 4.26936
  Sterimol/B4: 4.57921  Sterimol/L: 15.428 
 
 Surface and Volume Properties
  Accessible surface: 456.684  Positive charged surface: 368.304  Negative charged surface: 83.6962  Volume: 221.875
  Hydrophobic surface: 304.526  Hydrophilic surface: 152.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.