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MAYBRIDGE-ZINC04334900

 MMsINC code: MMs02167953
Type: Neutral
Formula: C10H15N3O
SMILES:   O\N=C/1\CCCCC\1Cn1ccnc1
InChI:   InChI=1/C10H15N3O/c14-12-10-4-2-1-3-9(10)7-13-6-5-11-8-13/h5-6,8-9,14H,1-4,7H2/b12-10-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=54.6714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -0.73568  SlogP: 2.1699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158043  Sterimol/B1: 2.83153  Sterimol/B2: 3.44642  Sterimol/B3: 4.15387
  Sterimol/B4: 5.88089  Sterimol/L: 11.5923 
 
 Surface and Volume Properties
  Accessible surface: 388.484  Positive charged surface: 299.937  Negative charged surface: 88.5472  Volume: 192.875
  Hydrophobic surface: 289.179  Hydrophilic surface: 99.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.