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PUBCHEM-ZINC06583596

 MMsINC code: MMs03808845
Type: Neutral
Formula: C18H14N4O3
SMILES:   O=C1N=C2C(C=CC=C2)=C1c1[nH]c2c(cccc2)c1NOCC(=O)N
InChI:   InChI=1/C18H14N4O3/c19-14(23)9-25-22-16-11-6-2-4-8-13(11)20-17(16)15-10-5-1-3-7-12(10)21-18(15)24/h1-8,20,22H,9H2,(H2,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.335 g/mol  logS: -4.59702  SlogP: 1.8575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109588  Sterimol/B1: 2.82901  Sterimol/B2: 3.40611  Sterimol/B3: 4.69709
  Sterimol/B4: 10.0742  Sterimol/L: 13.7772 
 
 Surface and Volume Properties
  Accessible surface: 574.529  Positive charged surface: 325.482  Negative charged surface: 243.762  Volume: 302.5
  Hydrophobic surface: 364.578  Hydrophilic surface: 209.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.