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NCID-ZINC05339802

 MMsINC code: MMs02452674
Type: Neutral
Formula: C11H13N5O4
SMILES:   o1[n+]([O-])c2cc(N3CCN(CC3)C)c([N+](=O)[O-])cc2n1
InChI:   InChI=1/C11H13N5O4/c1-13-2-4-14(5-3-13)10-7-9-8(12-20-16(9)19)6-11(10)15(17)18/h6-7H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=206.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.256 g/mol  logS: -2.93719  SlogP: 0.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108445  Sterimol/B1: 3.57767  Sterimol/B2: 3.60142  Sterimol/B3: 4.73957
  Sterimol/B4: 6.08663  Sterimol/L: 13.4518 
 
 Surface and Volume Properties
  Accessible surface: 448.943  Positive charged surface: 257.127  Negative charged surface: 191.816  Volume: 231
  Hydrophobic surface: 281.014  Hydrophilic surface: 167.929
 
 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


MMs02452675
NCID-ZINC05339802