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IFLAB-ZINC04941858

 MMsINC code: MMs02069012
Type: Neutral
Formula: C9H14N6
SMILES:   n1cnc2n(nnc2c1NC(CC)C)C
InChI:   InChI=1/C9H14N6/c1-4-6(2)12-8-7-9(11-5-10-8)15(3)14-13-7/h5-6H,4H2,1-3H3,(H,10,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=33.6668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.253 g/mol  logS: -1.68194  SlogP: 1.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945094  Sterimol/B1: 2.19754  Sterimol/B2: 2.45982  Sterimol/B3: 4.5482
  Sterimol/B4: 5.84089  Sterimol/L: 12.9232 
 
 Surface and Volume Properties
  Accessible surface: 427.862  Positive charged surface: 317.173  Negative charged surface: 110.689  Volume: 201.375
  Hydrophobic surface: 264.196  Hydrophilic surface: 163.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.