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RSCI-ZINC00159647

 MMsINC code: MMs03911535
Type: Neutral
Formula: C10H14N6
SMILES:   n1c(N)c(cnc1N1CCN(CC1)C)C#N
InChI:   InChI=1/C10H14N6/c1-15-2-4-16(5-3-15)10-13-7-8(6-11)9(12)14-10/h7H,2-5H2,1H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=65.9845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.264 g/mol  logS: -1.24669  SlogP: -0.317716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377306  Sterimol/B1: 2.78583  Sterimol/B2: 3.21586  Sterimol/B3: 3.80014
  Sterimol/B4: 4.25636  Sterimol/L: 14.6457 
 
 Surface and Volume Properties
  Accessible surface: 436.197  Positive charged surface: 364.553  Negative charged surface: 71.6442  Volume: 210.375
  Hydrophobic surface: 260.563  Hydrophilic surface: 175.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03911536
RSCI-ZINC00159647