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MMsINC code: MMs03302463

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

Oc1ccc(cc1C1=NNC(=O)C2C1CCCC2)C

InChI:

InChI=1/C15H18N2O2/c1-9-6-7-13(18)12(8-9)14-10-4-2-3-5-11(10)15(19)17-16-14/h6-8,10-11,18H,2-5H2,1H3,(H,17,19)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2742 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.42564	SlogP: 2.34092	Reactive groups: 0

Topological Properties
Globularity: 0.206273	Sterimol/B1: 2.26122	Sterimol/B2: 4.66148	Sterimol/B3: 4.95527
Sterimol/B4: 6.34145	Sterimol/L: 12.7765

Surface and Volume Properties
Accessible surface: 471.829	Positive charged surface: 316.565	Negative charged surface: 155.265	Volume: 251.125
Hydrophobic surface: 340.29	Hydrophilic surface: 131.539

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.