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PUBCHEM-ZINC05932714

 MMsINC code: MMs03450635
Type: Neutral
Formula: C11H14N4O2
SMILES:   O1C(CCC1CO)c1c2ncnc(N)c2[nH]c1
InChI:   InChI=1/C11H14N4O2/c12-11-10-9(14-5-15-11)7(3-13-10)8-2-1-6(4-16)17-8/h3,5-6,8,13,16H,1-2,4H2,(H2,12,14,15)/t6-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=23.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -1.04462  SlogP: 0.848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623522  Sterimol/B1: 2.50901  Sterimol/B2: 3.22497  Sterimol/B3: 3.31022
  Sterimol/B4: 5.69966  Sterimol/L: 13.7844 
 
 Surface and Volume Properties
  Accessible surface: 446.931  Positive charged surface: 337.696  Negative charged surface: 109.235  Volume: 213.75
  Hydrophobic surface: 206.229  Hydrophilic surface: 240.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.