MMsINC Database Search


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MMsINC code: MMs02090409

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)CNC(=O)Nc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14ClN3O/c17-12-7-5-11(6-8-12)9-19-16(21)20-15-10-18-14-4-2-1-3-13(14)15/h1-8,10,18H,9H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3319 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -4.22028	SlogP: 4.4094	Reactive groups: 0

Topological Properties
Globularity: 0.0383355	Sterimol/B1: 2.5433	Sterimol/B2: 3.61851	Sterimol/B3: 3.6187
Sterimol/B4: 6.19721	Sterimol/L: 18.2855

Surface and Volume Properties
Accessible surface: 545.303	Positive charged surface: 280.313	Negative charged surface: 259.146	Volume: 278.125
Hydrophobic surface: 432.781	Hydrophilic surface: 112.522

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.