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PUBCHEM-ZINC04876865

 MMsINC code: MMs03180845
Type: Neutral
Formula: C9H13N5
SMILES:   [nH]1ncc2c1ncnc2N(CC)CC
InChI:   InChI=1/C9H13N5/c1-3-14(4-2)9-7-5-12-13-8(7)10-6-11-9/h5-6H,3-4H2,1-2H3,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -2.22805  SlogP: 1.1991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327138  Sterimol/B1: 2.59333  Sterimol/B2: 2.88546  Sterimol/B3: 5.17879
  Sterimol/B4: 5.22935  Sterimol/L: 11.0198 
 
 Surface and Volume Properties
  Accessible surface: 390.579  Positive charged surface: 298.258  Negative charged surface: 90.8131  Volume: 188.5
  Hydrophobic surface: 219.701  Hydrophilic surface: 170.878
 
 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.