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IBS-ZINC04306145

 MMsINC code: MMs01883701
Type: Neutral
Formula: C17H18N6O3
SMILES:   o1cccc1CNc1nc(nc(N)c1[N+](=O)[O-])Nc1cc(C)c(cc1)C
InChI:   InChI=1/C17H18N6O3/c1-10-5-6-12(8-11(10)2)20-17-21-15(18)14(23(24)25)16(22-17)19-9-13-4-3-7-26-13/h3-8H,9H2,1-2H3,(H4,18,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.37 g/mol  logS: -5.9072  SlogP: 3.79894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308721  Sterimol/B1: 2.77164  Sterimol/B2: 3.83129  Sterimol/B3: 4.67123
  Sterimol/B4: 5.20581  Sterimol/L: 18.4245 
 
 Surface and Volume Properties
  Accessible surface: 622.29  Positive charged surface: 344.126  Negative charged surface: 278.164  Volume: 320.875
  Hydrophobic surface: 411.398  Hydrophilic surface: 210.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.