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IBS-ZINC05345130

 MMsINC code: MMs01941003
Type: Neutral
Formula: C10H13N3O2
SMILES:   o1c2ncnc(NCCO)c2c(C)c1C
InChI:   InChI=1/C10H13N3O2/c1-6-7(2)15-10-8(6)9(11-3-4-14)12-5-13-10/h5,14H,3-4H2,1-2H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=31.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -2.87661  SlogP: 1.24384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377567  Sterimol/B1: 2.09906  Sterimol/B2: 2.4513  Sterimol/B3: 2.86615
  Sterimol/B4: 7.67785  Sterimol/L: 12.6791 
 
 Surface and Volume Properties
  Accessible surface: 419.205  Positive charged surface: 304.952  Negative charged surface: 108.448  Volume: 196.875
  Hydrophobic surface: 266.309  Hydrophilic surface: 152.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.