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NANOSIN-ZINC03901807

 MMsINC code: MMs02203692
Type: Neutral
Formula: C19H17N5O3
SMILES:   Oc1ccccc1C(=O)NCC(=O)N\N=C\c1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C19H17N5O3/c25-16-9-5-4-8-15(16)19(27)20-12-17(26)23-21-10-14-11-22-24-18(14)13-6-2-1-3-7-13/h1-11,25H,12H2,(H,20,27)(H,22,24)(H,23,26)/b21-10+

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Potential Energy
Epot(MMFF94)=121.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.377 g/mol  logS: -4.17999  SlogP: 1.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162307  Sterimol/B1: 2.56742  Sterimol/B2: 2.9253  Sterimol/B3: 3.15536
  Sterimol/B4: 7.69964  Sterimol/L: 18.8634 
 
 Surface and Volume Properties
  Accessible surface: 629.516  Positive charged surface: 386.627  Negative charged surface: 242.888  Volume: 338.375
  Hydrophobic surface: 397.41  Hydrophilic surface: 232.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.