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NANOSIN-ZINC01684668

 MMsINC code: MMs02199077
Type: Neutral
Formula: C18H18N4O4
SMILES:   O(C)c1ccc(cc1)\C=N\NC(=O)C(=O)N\N=C\c1ccc(OC)cc1
InChI:   InChI=1/C18H18N4O4/c1-25-15-7-3-13(4-8-15)11-19-21-17(23)18(24)22-20-12-14-5-9-16(26-2)10-6-14/h3-12H,1-2H3,(H,21,23)(H,22,24)/b19-11+,20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.366 g/mol  logS: -4.05072  SlogP: 1.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00162723  Sterimol/B1: 2.375  Sterimol/B2: 2.37789  Sterimol/B3: 3.12231
  Sterimol/B4: 5.9355  Sterimol/L: 24.479 
 
 Surface and Volume Properties
  Accessible surface: 667.371  Positive charged surface: 442.643  Negative charged surface: 224.728  Volume: 336.5
  Hydrophobic surface: 480.657  Hydrophilic surface: 186.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02199078
NANOSIN-ZINC01684668