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CHEMDIV-ZINC06871147

 MMsINC code: MMs01049941
Type: Neutral
Formula: C18H18N4O4
SMILES:   O(C)c1ccc(OC)cc1C1N=C(NC(=O)C1)NC(=O)c1cccnc1
InChI:   InChI=1/C18H18N4O4/c1-25-12-5-6-15(26-2)13(8-12)14-9-16(23)21-18(20-14)22-17(24)11-4-3-7-19-10-11/h3-8,10,14H,9H2,1-2H3,(H2,20,21,22,23,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.366 g/mol  logS: -2.8829  SlogP: 1.5413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591164  Sterimol/B1: 2.34217  Sterimol/B2: 2.44314  Sterimol/B3: 4.72868
  Sterimol/B4: 10.5884  Sterimol/L: 16.6415 
 
 Surface and Volume Properties
  Accessible surface: 599.344  Positive charged surface: 437.953  Negative charged surface: 161.391  Volume: 322.625
  Hydrophobic surface: 449.913  Hydrophilic surface: 149.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.