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PUBCHEM-ZINC03869411

 MMsINC code: MMs03078525
Type: Neutral
Formula: C7H9N5O2
SMILES:   O=C1N=C(NC=2NCC(=NC1=2)CO)N
InChI:   InChI=1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)

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Potential Energy
Epot(MMFF94)=52.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.182 g/mol  logS: -1.17348  SlogP: -2.3635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245655  Sterimol/B1: 2.26914  Sterimol/B2: 2.55806  Sterimol/B3: 2.61665
  Sterimol/B4: 6.17829  Sterimol/L: 12.1204 
 
 Surface and Volume Properties
  Accessible surface: 373.402  Positive charged surface: 283.699  Negative charged surface: 89.7026  Volume: 163.375
  Hydrophobic surface: 94.8126  Hydrophilic surface: 278.5894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.