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NCID-ZINC04824434

 MMsINC code: MMs02410259
Type: Neutral
Formula: C10H14N4O4
SMILES:   O=[N+]([O-])c1ccc([N+](=O)[O-])cc1NCCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.246 g/mol  logS: -2.65969  SlogP: 1.4765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362451  Sterimol/B1: 2.41172  Sterimol/B2: 3.62292  Sterimol/B3: 4.02096
  Sterimol/B4: 6.72508  Sterimol/L: 13.5516 
 
 Surface and Volume Properties
  Accessible surface: 467.349  Positive charged surface: 266.578  Negative charged surface: 200.771  Volume: 223.25
  Hydrophobic surface: 296.294  Hydrophilic surface: 171.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02410260
NCID-ZINC04824434