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NCID-ZINC04824434

 MMsINC code: MMs02410260
Type: Ionized
Formula: C10H15N4O4+
SMILES:   O=[N+]([O-])c1ccc([N+](=O)[O-])cc1NCC[NH+](C)C
InChI:   InChI=1/C10H14N4O4/c1-12(2)6-5-11-9-7-8(13(15)16)3-4-10(9)14(17)18/h3-4,7,11H,5-6H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.254 g/mol  logS: -2.6353  SlogP: 0.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346238  Sterimol/B1: 2.44274  Sterimol/B2: 3.61729  Sterimol/B3: 3.98943
  Sterimol/B4: 6.76206  Sterimol/L: 13.8742 
 
 Surface and Volume Properties
  Accessible surface: 468.922  Positive charged surface: 276.194  Negative charged surface: 192.728  Volume: 227.125
  Hydrophobic surface: 249.338  Hydrophilic surface: 219.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02410259
NCID-ZINC04824434