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ENAMINE-ZINC03433273

 MMsINC code: MMs01438833
Type: Neutral
Formula: C15H15N5O4
SMILES:   O=C1Nc2c(N(C1)C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)cccc2
InChI:   InChI=1/C15H15N5O4/c1-9-15(20(23)24)10(2)19(17-9)8-14(22)18-7-13(21)16-11-5-3-4-6-12(11)18/h3-6H,7-8H2,1-2H3,(H,16,21)

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Potential Energy
Epot(MMFF94)=102.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.316 g/mol  logS: -3.37331  SlogP: 1.65984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130239  Sterimol/B1: 2.43986  Sterimol/B2: 5.05921  Sterimol/B3: 5.37867
  Sterimol/B4: 6.5955  Sterimol/L: 15.2638 
 
 Surface and Volume Properties
  Accessible surface: 545.477  Positive charged surface: 291.541  Negative charged surface: 253.936  Volume: 287.5
  Hydrophobic surface: 352.521  Hydrophilic surface: 192.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.