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ASINEX-ZINC04595795

 MMsINC code: MMs00354723
Type: Neutral
Formula: C12H15N5O4
SMILES:   ON(N=Nc1ccc([N+](=O)[O-])cc1)C/1CCCC\C\1=N/O
InChI:   InChI=1/C12H15N5O4/c18-14-11-3-1-2-4-12(11)16(19)15-13-9-5-7-10(8-6-9)17(20)21/h5-8,12,18-19H,1-4H2/b14-11+,15-13+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=95.0635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -2.52737  SlogP: 3.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748305  Sterimol/B1: 2.39701  Sterimol/B2: 3.84658  Sterimol/B3: 4.47256
  Sterimol/B4: 4.90908  Sterimol/L: 16.8147 
 
 Surface and Volume Properties
  Accessible surface: 526.825  Positive charged surface: 287.405  Negative charged surface: 239.42  Volume: 256.75
  Hydrophobic surface: 340.199  Hydrophilic surface: 186.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.