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ENAMINE-ZINC05173900

MMsINC code: MMs01595051

Type: Neutral
Formula: C19H19N5O3
SMILES:   O1N=CCC12N(c1c(cc(N=Nc3ccc([N+](=O)[O-])cc3)cc1)C2(C)C)C
InChI:   InChI=1/C19H19N5O3/c1-18(2)16-12-14(22-21-13-4-7-15(8-5-13)24(25)26)6-9-17(16)23(3)19(18)10-11-20-27-19/h4-9,11-12H,10H2,1-3H3/b22-21+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=183.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.393 g/mol  logS: -4.92955  SlogP: 4.84  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551056  Sterimol/B1: 2.07116  Sterimol/B2: 3.11673  Sterimol/B3: 5.80085
  Sterimol/B4: 5.93256  Sterimol/L: 19.1632 
 
 Surface and Volume Properties
  Accessible surface: 603.842  Positive charged surface: 338.898  Negative charged surface: 264.944  Volume: 334.25
  Hydrophobic surface: 430.009  Hydrophilic surface: 173.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.