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NCID-ZINC05104472

 MMsINC code: MMs02440799
Type: Neutral
Formula: C10H7N5O5
SMILES:   O=C1NC(=NC(=C1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1)N
InChI:   InChI=1/C10H7N5O5/c11-10-12-7(8(15(19)20)9(16)13-10)5-1-3-6(4-2-5)14(17)18/h1-4H,(H3,11,12,13,16)

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Potential Energy
Epot(MMFF94)=46.2907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.196 g/mol  logS: -4.297  SlogP: -0.0154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0701309  Sterimol/B1: 2.18089  Sterimol/B2: 3.26912  Sterimol/B3: 3.97551
  Sterimol/B4: 6.28299  Sterimol/L: 13.2643 
 
 Surface and Volume Properties
  Accessible surface: 435.608  Positive charged surface: 201.321  Negative charged surface: 234.287  Volume: 213.75
  Hydrophobic surface: 127.891  Hydrophilic surface: 307.717
 
 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.