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ACROSORGANICS-ZINC01673594

 MMsINC code: MMs00010591
Type: Neutral
Formula: C6H5N5O2
SMILES:   O=C1NC(=NC=2N=CC(=O)NC1=2)N
InChI:   InChI=1/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)

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Potential Energy
Epot(MMFF94)=2.89526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.139 g/mol  logS: -1.48285  SlogP: -2.1994  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.55372e-07  Sterimol/B1: 2.09592  Sterimol/B2: 2.09828  Sterimol/B3: 2.27576
  Sterimol/B4: 5.77579  Sterimol/L: 11.1102 
 
 Surface and Volume Properties
  Accessible surface: 322.416  Positive charged surface: 211.434  Negative charged surface: 110.982  Volume: 141.5
  Hydrophobic surface: 29.1963  Hydrophilic surface: 293.2197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.