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NCID-ZINC01656935

 MMsINC code: MMs02295175
Type: Neutral
Formula: C13H19N5O
SMILES:   O(CC1CCCCC1)c1nc(nc2n(cnc12)C)N
InChI:   InChI=1/C13H19N5O/c1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H2,14,16,17)

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Potential Energy
Epot(MMFF94)=13.8668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.329 g/mol  logS: -4.22458  SlogP: 2.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369986  Sterimol/B1: 3.10852  Sterimol/B2: 3.15042  Sterimol/B3: 3.66454
  Sterimol/B4: 6.39358  Sterimol/L: 15.496 
 
 Surface and Volume Properties
  Accessible surface: 513.882  Positive charged surface: 432.328  Negative charged surface: 81.5539  Volume: 255.375
  Hydrophobic surface: 379.015  Hydrophilic surface: 134.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.