MMsINC Database Search


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MMsINC code: MMs01657336

Type: Neutral
Formula: C₁₉H₁₇ClN₄O₃

SMILES:

Clc1nc2c(cc1CN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O)cccc2

InChI:

InChI=1/C19H17ClN4O3/c1-3-9-22-17(25)23(10-4-2)19(27)24(18(22)26)12-14-11-13-7-5-6-8-15(13)21-16(14)20/h3-8,11H,1-2,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.07774 kcal/mol

Physical Properties
Molecular Weight: 384.823 g/mol	logS: -4.50145	SlogP: 4.3062	Reactive groups: 0

Topological Properties
Globularity: 0.126985	Sterimol/B1: 2.097	Sterimol/B2: 2.67544	Sterimol/B3: 5.26873
Sterimol/B4: 10.945	Sterimol/L: 14.2177

Surface and Volume Properties
Accessible surface: 601.011	Positive charged surface: 338.093	Negative charged surface: 257.501	Volume: 343.375
Hydrophobic surface: 403.823	Hydrophilic surface: 197.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.