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CHEMDIV-ZINC02601772

 MMsINC code: MMs00883459
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NCCCc1nc2c(n1C)cccc2)CC
InChI:   InChI=1/C14H19N3O/c1-3-14(18)15-10-6-9-13-16-11-7-4-5-8-12(11)17(13)2/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.14891  SlogP: 2.39127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052177  Sterimol/B1: 2.89272  Sterimol/B2: 4.20177  Sterimol/B3: 4.20267
  Sterimol/B4: 4.59215  Sterimol/L: 17.3016 
 
 Surface and Volume Properties
  Accessible surface: 514.486  Positive charged surface: 366.593  Negative charged surface: 147.893  Volume: 256.375
  Hydrophobic surface: 420.229  Hydrophilic surface: 94.257
 
 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.