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CHEMBRIDGE-ZINC04046673

 MMsINC code: MMs00760777
Type: Ionized
Formula: C11H17N4O5+
SMILES:   OC(C[NH2+]CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C11H16N4O5/c1-8(16)7-12-4-5-13-10-3-2-9(14(17)18)6-11(10)15(19)20/h2-3,6,8,12-13,16H,4-5,7H2,1H3/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=86.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.28 g/mol  logS: -2.62902  SlogP: -0.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229553  Sterimol/B1: 2.37509  Sterimol/B2: 3.4151  Sterimol/B3: 4.32408
  Sterimol/B4: 5.00023  Sterimol/L: 17.5768 
 
 Surface and Volume Properties
  Accessible surface: 518.615  Positive charged surface: 294.657  Negative charged surface: 223.959  Volume: 253.375
  Hydrophobic surface: 268.631  Hydrophilic surface: 249.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00760776
CHEMBRIDGE-ZINC04046673