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IFLAB-ZINC04374983

 MMsINC code: MMs02049749
Type: Neutral
Formula: C13H21N7O
SMILES:   OCCNc1nc(nc2n(ncc12)C)N1CCN(CC1)C
InChI:   InChI=1/C13H21N7O/c1-18-4-6-20(7-5-18)13-16-11(14-3-8-21)10-9-15-19(2)12(10)17-13/h9,21H,3-8H2,1-2H3,(H,14,16,17)

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Potential Energy
Epot(MMFF94)=92.6253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.359 g/mol  logS: -1.71003  SlogP: -0.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469277  Sterimol/B1: 2.18551  Sterimol/B2: 3.00709  Sterimol/B3: 3.20853
  Sterimol/B4: 10.7687  Sterimol/L: 13.7832 
 
 Surface and Volume Properties
  Accessible surface: 548.503  Positive charged surface: 492.493  Negative charged surface: 50.4501  Volume: 281.125
  Hydrophobic surface: 422.16  Hydrophilic surface: 126.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02049750
IFLAB-ZINC04374983