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NCID-ZINC01603779

 MMsINC code: MMs02256412
Type: Neutral
Formula: C10H16N6
SMILES:   n1c(NCC)c2c(nc1NCC)n(nc2)C
InChI:   InChI=1/C10H16N6/c1-4-11-8-7-6-13-16(3)9(7)15-10(14-8)12-5-2/h6H,4-5H2,1-3H3,(H2,11,12,14,15)

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Potential Energy
Epot(MMFF94)=3.02588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.28 g/mol  logS: -2.38931  SlogP: 1.5861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340955  Sterimol/B1: 1.99719  Sterimol/B2: 2.37567  Sterimol/B3: 2.51228
  Sterimol/B4: 9.52715  Sterimol/L: 12.1488 
 
 Surface and Volume Properties
  Accessible surface: 465.474  Positive charged surface: 379.938  Negative charged surface: 79.5338  Volume: 220.125
  Hydrophobic surface: 325.288  Hydrophilic surface: 140.186
 
 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.