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PUBCHEM-ZINC05116278

 MMsINC code: MMs03204037
Type: Neutral
Formula: C12H11N5O
SMILES:   O=C1NC(=Nc2[nH]c(nc12)-c1ccc(cc1)C)N
InChI:   InChI=1/C12H11N5O/c1-6-2-4-7(5-3-6)9-14-8-10(15-9)16-12(13)17-11(8)18/h2-5H,1H3,(H4,13,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.254 g/mol  logS: -4.36664  SlogP: 1.07472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00350401  Sterimol/B1: 2.10247  Sterimol/B2: 2.51212  Sterimol/B3: 3.5661
  Sterimol/B4: 4.65416  Sterimol/L: 15.4839 
 
 Surface and Volume Properties
  Accessible surface: 448.069  Positive charged surface: 267.224  Negative charged surface: 180.845  Volume: 218
  Hydrophobic surface: 256.198  Hydrophilic surface: 191.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.