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IBS-ZINC04406283

 MMsINC code: MMs01885900
Type: Neutral
Formula: C20H23N5O3
SMILES:   o1nc2c(n1)c(N1CCC(CC1)C)cc(Nc1ccc(cc1C)C)c2[N+](=O)[O-]
InChI:   InChI=1/C20H23N5O3/c1-12-6-8-24(9-7-12)17-11-16(21-15-5-4-13(2)10-14(15)3)20(25(26)27)19-18(17)22-28-23-19/h4-5,10-12,21H,6-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.436 g/mol  logS: -6.08125  SlogP: 4.72774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120104  Sterimol/B1: 1.969  Sterimol/B2: 2.98706  Sterimol/B3: 4.35915
  Sterimol/B4: 11.6959  Sterimol/L: 14.306 
 
 Surface and Volume Properties
  Accessible surface: 618.603  Positive charged surface: 370.57  Negative charged surface: 248.032  Volume: 354.625
  Hydrophobic surface: 417.09  Hydrophilic surface: 201.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.