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ENAMINE-ZINC06651122

 MMsINC code: MMs01691960
Type: Neutral
Formula: C15H19N5O3
SMILES:   O(C)c1ccc(N2CCN(CC2)c2n(cnc2[N+](=O)[O-])C)cc1
InChI:   InChI=1/C15H19N5O3/c1-17-11-16-14(20(21)22)15(17)19-9-7-18(8-10-19)12-3-5-13(23-2)6-4-12/h3-6,11H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=233.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.349 g/mol  logS: -3.14424  SlogP: 2.0227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725615  Sterimol/B1: 2.25749  Sterimol/B2: 2.41055  Sterimol/B3: 4.44865
  Sterimol/B4: 7.17439  Sterimol/L: 17.1665 
 
 Surface and Volume Properties
  Accessible surface: 539.397  Positive charged surface: 379.882  Negative charged surface: 159.515  Volume: 290.375
  Hydrophobic surface: 404.828  Hydrophilic surface: 134.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.