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MMsINC code: MMs03132863

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C(NNC(=O)CCc1ccccc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C18H17N3O2/c22-17(11-10-13-6-2-1-3-7-13)20-21-18(23)16-12-14-8-4-5-9-15(14)19-16/h1-9,12,19H,10-11H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1262 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.96961	SlogP: 2.56167	Reactive groups: 0

Topological Properties
Globularity: 0.0234498	Sterimol/B1: 3.61712	Sterimol/B2: 3.61917	Sterimol/B3: 3.81104
Sterimol/B4: 4.45426	Sterimol/L: 20.7279

Surface and Volume Properties
Accessible surface: 593.993	Positive charged surface: 320.466	Negative charged surface: 267.269	Volume: 300
Hydrophobic surface: 462.368	Hydrophilic surface: 131.625

Pharmacophoric Properties
Hydrogen bond donors: 3	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.