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CHEMDIV-ZINC03909958

 MMsINC code: MMs00920704
Type: Neutral
Formula: C18H15N5O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=NC=N2)c1Nc1cc(ccc1)C
InChI:   InChI=1/C18H15N5O/c1-12-3-2-4-14(9-12)21-17-16(13-5-7-15(24)8-6-13)22-18-20-10-19-11-23(17)18/h2-11,21,24H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.352 g/mol  logS: -5.85866  SlogP: 3.85752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100166  Sterimol/B1: 2.62209  Sterimol/B2: 2.85572  Sterimol/B3: 4.84075
  Sterimol/B4: 10.3925  Sterimol/L: 13.7433 
 
 Surface and Volume Properties
  Accessible surface: 551.459  Positive charged surface: 343.501  Negative charged surface: 207.958  Volume: 301
  Hydrophobic surface: 369.547  Hydrophilic surface: 181.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.