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IFLAB-ZINC05250457

 MMsINC code: MMs02082094
Type: Neutral
Formula: C10H16N6
SMILES:   n1cnc2n(nnc2c1NC(CC)C)CC
InChI:   InChI=1/C10H16N6/c1-4-7(3)13-9-8-10(12-6-11-9)16(5-2)15-14-8/h6-7H,4-5H2,1-3H3,(H,11,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=31.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.28 g/mol  logS: -2.00915  SlogP: 1.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844734  Sterimol/B1: 2.25183  Sterimol/B2: 2.60091  Sterimol/B3: 4.35239
  Sterimol/B4: 6.04726  Sterimol/L: 13.9534 
 
 Surface and Volume Properties
  Accessible surface: 457.832  Positive charged surface: 328.125  Negative charged surface: 129.707  Volume: 219.75
  Hydrophobic surface: 275.838  Hydrophilic surface: 181.994
 
 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.