MMsINC Database Search


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MMsINC code: MMs01030516

Type: Neutral
Formula: C₁₉H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)CN1N=C(n2c(cc3cc(ccc23)C)C1=O)C

InChI:

InChI=1/C19H16ClN3O/c1-12-3-8-17-15(9-12)10-18-19(24)22(21-13(2)23(17)18)11-14-4-6-16(20)7-5-14/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2903 kcal/mol

Physical Properties
Molecular Weight: 337.81 g/mol	logS: -5.48816	SlogP: 4.70702	Reactive groups: 0

Topological Properties
Globularity: 0.0827214	Sterimol/B1: 3.30457	Sterimol/B2: 4.38066	Sterimol/B3: 4.68015
Sterimol/B4: 6.07691	Sterimol/L: 17.0171

Surface and Volume Properties
Accessible surface: 578.217	Positive charged surface: 290.26	Negative charged surface: 281.967	Volume: 315.25
Hydrophobic surface: 517.162	Hydrophilic surface: 61.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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.