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MMsINC code: MMs02694534

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1c(cc(OCC(=O)N\N=C\c2[nH]ccc2)cc1C)C

InChI:

InChI=1/C15H16ClN3O2/c1-10-6-13(7-11(2)15(10)16)21-9-14(20)19-18-8-12-4-3-5-17-12/h3-8,17H,9H2,1-2H3,(H,19,20)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2287 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -3.26634	SlogP: 2.81404	Reactive groups: 0

Topological Properties
Globularity: 0.00505144	Sterimol/B1: 2.36869	Sterimol/B2: 2.51112	Sterimol/B3: 2.51203
Sterimol/B4: 6.91548	Sterimol/L: 19.5742

Surface and Volume Properties
Accessible surface: 578.544	Positive charged surface: 324.41	Negative charged surface: 254.134	Volume: 284.625
Hydrophobic surface: 423.592	Hydrophilic surface: 154.952

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.