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IBS-ZINC00054842

 MMsINC code: MMs01728890
Type: Neutral
Formula: C10H10N6O
SMILES:   O=C1N2N=C(n3nc(cc3C)C)C=CC2=NN1
InChI:   InChI=1/C10H10N6O/c1-6-5-7(2)15(13-6)9-4-3-8-11-12-10(17)16(8)14-9/h3-5H,1-2H3,(H,12,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.231 g/mol  logS: -2.24101  SlogP: 0.57004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119409  Sterimol/B1: 2.51221  Sterimol/B2: 2.51437  Sterimol/B3: 3.72416
  Sterimol/B4: 5.61365  Sterimol/L: 13.7696 
 
 Surface and Volume Properties
  Accessible surface: 428.244  Positive charged surface: 243.637  Negative charged surface: 184.607  Volume: 205.75
  Hydrophobic surface: 265.594  Hydrophilic surface: 162.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.