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NCID-ZINC01718415

 MMsINC code: MMs02343781
Type: Neutral
Formula: C7H8N4O2
SMILES:   O=C1NC=Nc2n(ncc12)CCO
InChI:   InChI=1/C7H8N4O2/c12-2-1-11-6-5(3-10-11)7(13)9-4-8-6/h3-4,12H,1-2H2,(H,8,9,13)

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Potential Energy
Epot(MMFF94)=16.6311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.167 g/mol  logS: -0.5265  SlogP: -0.455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674512  Sterimol/B1: 2.41458  Sterimol/B2: 2.53792  Sterimol/B3: 2.91355
  Sterimol/B4: 6.48546  Sterimol/L: 11.3638 
 
 Surface and Volume Properties
  Accessible surface: 357.241  Positive charged surface: 262.36  Negative charged surface: 94.8812  Volume: 155.625
  Hydrophobic surface: 170.608  Hydrophilic surface: 186.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.