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NANOSIN-ZINC02022981

 MMsINC code: MMs02201240
Type: Neutral
Formula: C8H6N4O4
SMILES:   O=[N+]([O-])c1c2nc[nH]c2cc([N+](=O)[O-])c1C
InChI:   InChI=1/C8H6N4O4/c1-4-6(11(13)14)2-5-7(10-3-9-5)8(4)12(15)16/h2-3H,1H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=68.8509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.16 g/mol  logS: -3.54551  SlogP: 1.68772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412162  Sterimol/B1: 2.83518  Sterimol/B2: 2.89398  Sterimol/B3: 4.25922
  Sterimol/B4: 5.67387  Sterimol/L: 10.7729 
 
 Surface and Volume Properties
  Accessible surface: 372.018  Positive charged surface: 164.34  Negative charged surface: 207.677  Volume: 170.25
  Hydrophobic surface: 172.875  Hydrophilic surface: 199.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.