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PUBCHEM-ZINC06581792

 MMsINC code: MMs03807791
Type: Neutral
Formula: C12H11N5O
SMILES:   OC(c1ccccc1)C=1N=C2N=CN=C(N)C2N=1
InChI:   InChI=1/C12H11N5O/c13-10-8-11(15-6-14-10)17-12(16-8)9(18)7-4-2-1-3-5-7/h1-6,8-9,18H,(H2,13,14,15,16,17)/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.254 g/mol  logS: -3.16943  SlogP: 0.3938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225292  Sterimol/B1: 2.33335  Sterimol/B2: 3.67909  Sterimol/B3: 4.12424
  Sterimol/B4: 5.96915  Sterimol/L: 11.5723 
 
 Surface and Volume Properties
  Accessible surface: 450.626  Positive charged surface: 283.186  Negative charged surface: 167.439  Volume: 219.625
  Hydrophobic surface: 236.129  Hydrophilic surface: 214.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.