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SIAL-ZINC05029943

 MMsINC code: MMs03926782
Type: Neutral
Formula: C18H15N5O3
SMILES:   O=C(N\N=C(\C)/c1ccc([N+](=O)[O-])cc1)c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C18H15N5O3/c1-12(13-7-9-15(10-8-13)23(25)26)19-22-18(24)17-11-16(20-21-17)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)(H,22,24)/b19-12+

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Potential Energy
Epot(MMFF94)=114.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.35 g/mol  logS: -5.61868  SlogP: 3.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00130251  Sterimol/B1: 1.98564  Sterimol/B2: 2.10276  Sterimol/B3: 2.5119
  Sterimol/B4: 6.53275  Sterimol/L: 21.7581 
 
 Surface and Volume Properties
  Accessible surface: 604.681  Positive charged surface: 279.748  Negative charged surface: 324.933  Volume: 318.125
  Hydrophobic surface: 405.78  Hydrophilic surface: 198.901
 
 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.