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PUBCHEM-ZINC01995713

 MMsINC code: MMs02838895
Type: Neutral
Formula: C18H16N4O
SMILES:   o1c2c(cc(cc2)C(N)=N)cc1\C=C\c1ccc(cc1)C(N)=N
InChI:   InChI=1/C18H16N4O/c19-17(20)12-4-1-11(2-5-12)3-7-15-10-14-9-13(18(21)22)6-8-16(14)23-15/h1-10H,(H3,19,20)(H3,21,22)/b7-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -6.13617  SlogP: 3.17134  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.29542e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09907  Sterimol/B3: 2.7035
  Sterimol/B4: 5.37193  Sterimol/L: 19.9862 
 
 Surface and Volume Properties
  Accessible surface: 559.531  Positive charged surface: 310.847  Negative charged surface: 243.123  Volume: 294.875
  Hydrophobic surface: 328.479  Hydrophilic surface: 231.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02838896
PUBCHEM-ZINC01995713