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CHEMBLOCK-ZINC00200951

 MMsINC code: MMs00502263
Type: Neutral
Formula: C13H17N3O
SMILES:   O=C(NCCc1nc2c(n1C)cccc2)CC
InChI:   InChI=1/C13H17N3O/c1-3-13(17)14-9-8-12-15-10-6-4-5-7-11(10)16(12)2/h4-7H,3,8-9H2,1-2H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=25.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -1.94714  SlogP: 2.00117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054151  Sterimol/B1: 2.29372  Sterimol/B2: 4.02971  Sterimol/B3: 4.52131
  Sterimol/B4: 4.75904  Sterimol/L: 16.323 
 
 Surface and Volume Properties
  Accessible surface: 489.075  Positive charged surface: 339.822  Negative charged surface: 149.253  Volume: 236.5
  Hydrophobic surface: 393.951  Hydrophilic surface: 95.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.