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NCID-ZINC05575044

 MMsINC code: MMs02477282
Type: Neutral
Formula: C11H13N3O2
SMILES:   O1C2NC(NC(C2)c2c1cc(OC)cc2)=N
InChI:   InChI=1/C11H13N3O2/c1-15-6-2-3-7-8-5-10(14-11(12)13-8)16-9(7)4-6/h2-4,8,10H,5H2,1H3,(H3,12,13,14)/t8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.05721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -2.05393  SlogP: 1.06797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179855  Sterimol/B1: 3.12003  Sterimol/B2: 3.81802  Sterimol/B3: 4.00085
  Sterimol/B4: 5.29977  Sterimol/L: 12.0152 
 
 Surface and Volume Properties
  Accessible surface: 410.637  Positive charged surface: 309.678  Negative charged surface: 100.958  Volume: 201.75
  Hydrophobic surface: 272.397  Hydrophilic surface: 138.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.