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ASINEX-ZINC04895205

 MMsINC code: MMs00397600
Type: Neutral
Formula: C19H20N6O3
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)CN1CCC(n2nnc3c2cccc3)CC1
InChI:   InChI=1/C19H20N6O3/c26-19(20-14-5-7-16(8-6-14)25(27)28)13-23-11-9-15(10-12-23)24-18-4-2-1-3-17(18)21-22-24/h1-8,15H,9-13H2,(H,20,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.408 g/mol  logS: -4.2876  SlogP: 2.7106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467964  Sterimol/B1: 3.08487  Sterimol/B2: 3.92292  Sterimol/B3: 4.52105
  Sterimol/B4: 5.36445  Sterimol/L: 20.8616 
 
 Surface and Volume Properties
  Accessible surface: 641.202  Positive charged surface: 356.737  Negative charged surface: 284.465  Volume: 346
  Hydrophobic surface: 470.376  Hydrophilic surface: 170.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00397601
ASINEX-ZINC04895205