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ASINEX-ZINC04179345

 MMsINC code: MMs00315486
Type: Ionized
Formula: C11H15N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CC([NH2+]CC1)C
InChI:   InChI=1/C11H14N4O4/c1-8-7-13(5-4-12-8)10-3-2-9(14(16)17)6-11(10)15(18)19/h2-3,6,8,12H,4-5,7H2,1H3/p+1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.265 g/mol  logS: -3.11135  SlogP: 0.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112734  Sterimol/B1: 2.22982  Sterimol/B2: 2.65776  Sterimol/B3: 4.76341
  Sterimol/B4: 6.50425  Sterimol/L: 13.5544 
 
 Surface and Volume Properties
  Accessible surface: 458.157  Positive charged surface: 258.32  Negative charged surface: 199.838  Volume: 236.25
  Hydrophobic surface: 243.494  Hydrophilic surface: 214.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00315485
ASINEX-ZINC04179345