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CHEMDIV-ZINC03620565

 MMsINC code: MMs00911558
Type: Neutral
Formula: C15H14N8O4
SMILES:   O=C(N)c1nn(nc1NC(=O)Cn1c(ncc1[N+](=O)[O-])C)-c1ccccc1
InChI:   InChI=1/C15H14N8O4/c1-9-17-7-12(23(26)27)21(9)8-11(24)18-15-13(14(16)25)19-22(20-15)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,16,25)(H,18,20,24)

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Potential Energy
Epot(MMFF94)=64.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.329 g/mol  logS: -3.36379  SlogP: 0.68442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107532  Sterimol/B1: 2.10513  Sterimol/B2: 5.21417  Sterimol/B3: 7.15046
  Sterimol/B4: 7.72733  Sterimol/L: 15.442 
 
 Surface and Volume Properties
  Accessible surface: 603.044  Positive charged surface: 328.574  Negative charged surface: 274.47  Volume: 313.375
  Hydrophobic surface: 350.412  Hydrophilic surface: 252.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.