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IFLAB-ZINC04941870

 MMsINC code: MMs02069026
Type: Neutral
Formula: C13H18N6
SMILES:   n1cnc2n(nnc2c1NCCC=1CCCCC=1)C
InChI:   InChI=1/C13H18N6/c1-19-13-11(17-18-19)12(15-9-16-13)14-8-7-10-5-3-2-4-6-10/h5,9H,2-4,6-8H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=43.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.329 g/mol  logS: -2.7931  SlogP: 2.4199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496404  Sterimol/B1: 3.41555  Sterimol/B2: 3.47614  Sterimol/B3: 3.68877
  Sterimol/B4: 4.68418  Sterimol/L: 16.9585 
 
 Surface and Volume Properties
  Accessible surface: 513.33  Positive charged surface: 396.399  Negative charged surface: 116.932  Volume: 255.75
  Hydrophobic surface: 363.24  Hydrophilic surface: 150.09
 
 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: no related molecules available.