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PUBCHEM-ZINC06091592

 MMsINC code: MMs03537621
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)=61.8209 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: 0.20113  Sterimol/B1: 2.40898  Sterimol/B2: 2.79466  Sterimol/B3: 4.38591
  Sterimol/B4: 6.82721  Sterimol/L: 11.454 
 
 Surface and Volume Properties
  Accessible surface: 413.413  Positive charged surface: 283.616  Negative charged surface: 129.797  Volume: 207.75
  Hydrophobic surface: 198.674  Hydrophilic surface: 214.739
 
 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.