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KEYORGANICS-ZINC04054428

 MMsINC code: MMs02120220
Type: Neutral
Formula: C18H20N4O5
SMILES:   O1C(CN(CC1C)c1ccc(Nc2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1)C
InChI:   InChI=1/C18H20N4O5/c1-12-10-20(11-13(2)27-12)15-8-6-14(7-9-15)19-18-16(21(23)24)4-3-5-17(18)22(25)26/h3-9,12-13,19H,10-11H2,1-2H3/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=203.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.381 g/mol  logS: -5.45897  SlogP: 3.8602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10942  Sterimol/B1: 2.40006  Sterimol/B2: 4.20665  Sterimol/B3: 4.64669
  Sterimol/B4: 6.97751  Sterimol/L: 16.1925 
 
 Surface and Volume Properties
  Accessible surface: 593.133  Positive charged surface: 317.935  Negative charged surface: 275.198  Volume: 333.625
  Hydrophobic surface: 385.895  Hydrophilic surface: 207.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.