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NCID-ZINC04633040

 MMsINC code: MMs02392314
Type: Neutral
Formula: C8H9N5O2
SMILES:   O=C1NC(=Nc2ncc(nc12)CCO)N
InChI:   InChI=1/C8H9N5O2/c9-8-12-6-5(7(15)13-8)11-4(1-2-14)3-10-6/h3,14H,1-2H2,(H3,9,10,12,13,15)

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Potential Energy
Epot(MMFF94)=25.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -0.07197  SlogP: -1.29903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306068  Sterimol/B1: 2.33651  Sterimol/B2: 2.97807  Sterimol/B3: 3.01193
  Sterimol/B4: 6.17603  Sterimol/L: 13.2613 
 
 Surface and Volume Properties
  Accessible surface: 387.692  Positive charged surface: 282.1  Negative charged surface: 105.592  Volume: 176.125
  Hydrophobic surface: 128.655  Hydrophilic surface: 259.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.