MMsINC Database Search


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MMsINC code: MMs00502768

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)/C(=N/NC(=O)CNc1ccccc1C)/C

InChI:

InChI=1/C17H18ClN3O/c1-12-5-3-4-6-16(12)19-11-17(22)21-20-13(2)14-7-9-15(18)10-8-14/h3-10,19H,11H2,1-2H3,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.452 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -4.56197	SlogP: 3.60072	Reactive groups: 0

Topological Properties
Globularity: 0.00518372	Sterimol/B1: 2.15324	Sterimol/B2: 2.51211	Sterimol/B3: 2.51703
Sterimol/B4: 6.70118	Sterimol/L: 19.7397

Surface and Volume Properties
Accessible surface: 590.482	Positive charged surface: 308.64	Negative charged surface: 281.842	Volume: 306.125
Hydrophobic surface: 520.475	Hydrophilic surface: 70.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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.