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PUBCHEM-ZINC06091593

 MMsINC code: MMs03537622
Type: Neutral
Formula: C11H13N5O
SMILES:   O=C1N2C3(N=C(NC3c3c1[nH]cc3)N)CCC2
InChI:   InChI=1/C11H13N5O/c12-10-14-8-6-2-4-13-7(6)9(17)16-5-1-3-11(8,16)15-10/h2,4,8,13H,1,3,5H2,(H3,12,14,15)/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.259 g/mol  logS: -1.11529  SlogP: 0.0151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227883  Sterimol/B1: 2.81541  Sterimol/B2: 4.29659  Sterimol/B3: 4.45781
  Sterimol/B4: 5.25286  Sterimol/L: 11.6221 
 
 Surface and Volume Properties
  Accessible surface: 418.461  Positive charged surface: 292.484  Negative charged surface: 125.977  Volume: 207.625
  Hydrophobic surface: 208.939  Hydrophilic surface: 209.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.