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NANOSIN-ZINC04756297

 MMsINC code: MMs02212365
Type: Neutral
Formula: C19H18N4O4
SMILES:   Oc1ccc(NC(=O)C(=O)N\N=C\2/c3c(N(CCC)C/2=O)cccc3)cc1
InChI:   InChI=1/C19H18N4O4/c1-2-11-23-15-6-4-3-5-14(15)16(19(23)27)21-22-18(26)17(25)20-12-7-9-13(24)10-8-12/h3-10,24H,2,11H2,1H3,(H,20,25)(H,22,26)/b21-16-

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Potential Energy
Epot(MMFF94)=119.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.377 g/mol  logS: -4.47745  SlogP: 1.6078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125693  Sterimol/B1: 2.1097  Sterimol/B2: 2.4154  Sterimol/B3: 3.09252
  Sterimol/B4: 9.64053  Sterimol/L: 19.0405 
 
 Surface and Volume Properties
  Accessible surface: 641.605  Positive charged surface: 381.303  Negative charged surface: 260.303  Volume: 333.875
  Hydrophobic surface: 423.708  Hydrophilic surface: 217.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.