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PUBCHEM-ZINC05836823

 MMsINC code: MMs03408452
Type: Neutral
Formula: C7H7N5O2
SMILES:   OC(=O)CNC1=NC=NC2=NC=NC12
InChI:   InChI=1/C7H7N5O2/c13-4(14)1-8-6-5-7(10-2-9-5)12-3-11-6/h2-3,5H,1H2,(H,13,14)(H,8,9,10,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=35.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.166 g/mol  logS: -1.3902  SlogP: -1.09  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545949  Sterimol/B1: 2.15088  Sterimol/B2: 2.40759  Sterimol/B3: 3.74206
  Sterimol/B4: 6.67578  Sterimol/L: 11.8161 
 
 Surface and Volume Properties
  Accessible surface: 367.217  Positive charged surface: 259.66  Negative charged surface: 107.557  Volume: 160.75
  Hydrophobic surface: 100.815  Hydrophilic surface: 266.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03408453
PUBCHEM-ZINC05836823