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ASINEX-ZINC03904426

 MMsINC code: MMs00294225
Type: Neutral
Formula: C10H12N4O3
SMILES:   O=C1N(c2cc(NC)c([N+](=O)[O-])cc2N1C)C
InChI:   InChI=1/C10H12N4O3/c1-11-6-4-8-9(5-7(6)14(16)17)13(3)10(15)12(8)2/h4-5,11H,1-3H3

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Potential Energy
Epot(MMFF94)=67.4953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.231 g/mol  logS: -1.98126  SlogP: 1.6425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279763  Sterimol/B1: 2.53113  Sterimol/B2: 2.60108  Sterimol/B3: 3.60647
  Sterimol/B4: 6.83139  Sterimol/L: 11.9821 
 
 Surface and Volume Properties
  Accessible surface: 429.867  Positive charged surface: 304.046  Negative charged surface: 125.821  Volume: 210.25
  Hydrophobic surface: 297.773  Hydrophilic surface: 132.094
 
 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: no related molecules available.