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SIAL-ZINC05034259

 MMsINC code: MMs03926801
Type: Neutral
Formula: C15H15N5O3
SMILES:   O=C(N\N=C(\C)/c1ccc([N+](=O)[O-])cc1)c1[nH]nc(c1)C1CC1
InChI:   InChI=1/C15H15N5O3/c1-9(10-4-6-12(7-5-10)20(22)23)16-19-15(21)14-8-13(17-18-14)11-2-3-11/h4-8,11H,2-3H2,1H3,(H,17,18)(H,19,21)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.317 g/mol  logS: -3.83839  SlogP: 2.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103589  Sterimol/B1: 1.9956  Sterimol/B2: 2.64471  Sterimol/B3: 3.31793
  Sterimol/B4: 6.58657  Sterimol/L: 19.7372 
 
 Surface and Volume Properties
  Accessible surface: 560.373  Positive charged surface: 274.823  Negative charged surface: 285.55  Volume: 285.125
  Hydrophobic surface: 319.096  Hydrophilic surface: 241.277
 
 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.