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IFLAB-ZINC04374990

 MMsINC code: MMs02049755
Type: Neutral
Formula: C10H16N6O
SMILES:   OCCNc1nc(nc2n(ncc12)C)N(C)C
InChI:   InChI=1/C10H16N6O/c1-15(2)10-13-8(11-4-5-17)7-6-12-16(3)9(7)14-10/h6,17H,4-5H2,1-3H3,(H,11,13,14)

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Potential Energy
Epot(MMFF94)=27.9454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.279 g/mol  logS: -1.6633  SlogP: 0.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351607  Sterimol/B1: 2.5701  Sterimol/B2: 2.73216  Sterimol/B3: 2.75196
  Sterimol/B4: 8.44643  Sterimol/L: 12.5766 
 
 Surface and Volume Properties
  Accessible surface: 477.063  Positive charged surface: 427.871  Negative charged surface: 43.6322  Volume: 228.125
  Hydrophobic surface: 363.752  Hydrophilic surface: 113.311
 
 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.