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NCID-ZINC04972718

 MMsINC code: MMs02421478
Type: Neutral
Formula: C12H14N6O
SMILES:   O=C1NC(=NC(N)=C1N=Nc1cc(cc(c1)C)C)N
InChI:   InChI=1/C12H14N6O/c1-6-3-7(2)5-8(4-6)17-18-9-10(13)15-12(14)16-11(9)19/h3-5H,1-2H3,(H5,13,14,15,16,19)/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.285 g/mol  logS: -3.5366  SlogP: 0.95944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00703805  Sterimol/B1: 2.14228  Sterimol/B2: 2.52307  Sterimol/B3: 2.68391
  Sterimol/B4: 7.27513  Sterimol/L: 15.1296 
 
 Surface and Volume Properties
  Accessible surface: 494.701  Positive charged surface: 328.252  Negative charged surface: 166.449  Volume: 240.5
  Hydrophobic surface: 269.383  Hydrophilic surface: 225.318
 
 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.