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NCID-ZINC05567420

 MMsINC code: MMs02476054
Type: Neutral
Formula: C10H12N4O4
SMILES:   O(C(=O)C)CN(N=Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C10H12N4O4/c1-8(15)18-7-13(2)12-11-9-3-5-10(6-4-9)14(16)17/h3-6H,7H2,1-2H3/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.23 g/mol  logS: -2.13795  SlogP: 2.0459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697266  Sterimol/B1: 2.11978  Sterimol/B2: 2.27208  Sterimol/B3: 4.45843
  Sterimol/B4: 7.30274  Sterimol/L: 14.1474 
 
 Surface and Volume Properties
  Accessible surface: 483.48  Positive charged surface: 281.319  Negative charged surface: 202.162  Volume: 223.25
  Hydrophobic surface: 355.165  Hydrophilic surface: 128.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.