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SIAL-ZINC05403139

 MMsINC code: MMs03932407
Type: Neutral
Formula: C15H15N5O3
SMILES:   O=C(N\N=C(\C)/c1ccc([N+](=O)[O-])cc1)c1[nH]nc2c1CCC2
InChI:   InChI=1/C15H15N5O3/c1-9(10-5-7-11(8-6-10)20(22)23)16-19-15(21)14-12-3-2-4-13(12)17-18-14/h5-8H,2-4H2,1H3,(H,17,18)(H,19,21)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.317 g/mol  logS: -3.79709  SlogP: 1.96054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00843903  Sterimol/B1: 1.969  Sterimol/B2: 2.63911  Sterimol/B3: 2.84311
  Sterimol/B4: 6.85157  Sterimol/L: 18.4933 
 
 Surface and Volume Properties
  Accessible surface: 548.085  Positive charged surface: 308.188  Negative charged surface: 239.897  Volume: 279.25
  Hydrophobic surface: 353.924  Hydrophilic surface: 194.161
 
 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.