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PUBCHEM-ZINC00239955

 MMsINC code: MMs02644412
Type: Neutral
Formula: C17H15N7O2
SMILES:   Oc1ccc(cc1)C1n2nnnc2NC(C)=C1C(=O)Nc1ncccc1
InChI:   InChI=1/C17H15N7O2/c1-10-14(16(26)20-13-4-2-3-9-18-13)15(11-5-7-12(25)8-6-11)24-17(19-10)21-22-23-24/h2-9,15,25H,1H3,(H,18,20,26)(H,19,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.354 g/mol  logS: -2.82033  SlogP: 1.7968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179754  Sterimol/B1: 2.31139  Sterimol/B2: 2.66357  Sterimol/B3: 5.07635
  Sterimol/B4: 9.62051  Sterimol/L: 14.9693 
 
 Surface and Volume Properties
  Accessible surface: 571.413  Positive charged surface: 309.165  Negative charged surface: 228.624  Volume: 310.875
  Hydrophobic surface: 401.882  Hydrophilic surface: 169.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.