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PUBCHEM-ZINC01465254

 MMsINC code: MMs02809765
Type: Neutral
Formula: C18H15N7O3
SMILES:   O1c2cc(ccc2OC1)C1n2nnnc2NC(C)=C1C(=O)Nc1ncccc1
InChI:   InChI=1/C18H15N7O3/c1-10-15(17(26)21-14-4-2-3-7-19-14)16(25-18(20-10)22-23-24-25)11-5-6-12-13(8-11)28-9-27-12/h2-8,16H,9H2,1H3,(H,19,21,26)(H,20,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.364 g/mol  logS: -3.13738  SlogP: 1.8199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164756  Sterimol/B1: 2.15137  Sterimol/B2: 3.16112  Sterimol/B3: 4.70018
  Sterimol/B4: 10.4734  Sterimol/L: 14.1953 
 
 Surface and Volume Properties
  Accessible surface: 595.645  Positive charged surface: 339.097  Negative charged surface: 222.925  Volume: 325.375
  Hydrophobic surface: 421.421  Hydrophilic surface: 174.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.