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NCID-ZINC01580015

 MMsINC code: MMs02237702
Type: Neutral
Formula: C6H5N3O2
SMILES:   O=C1NC=NC=2NC(=O)CC1=2
InChI:   InChI=1/C6H5N3O2/c10-4-1-3-5(9-4)7-2-8-6(3)11/h2H,1H2,(H2,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-12.1119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.125 g/mol  logS: -1.13056  SlogP: -1.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250037  Sterimol/B1: 2.38014  Sterimol/B2: 2.38297  Sterimol/B3: 2.58016
  Sterimol/B4: 5.0716  Sterimol/L: 9.83895 
 
 Surface and Volume Properties
  Accessible surface: 297.125  Positive charged surface: 198.544  Negative charged surface: 98.5806  Volume: 123.125
  Hydrophobic surface: 75.1105  Hydrophilic surface: 222.0145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.