MMsINC Database Search


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MMsINC code: MMs00966276

Type: Neutral
Formula: C₂₀H₁₆ClN₃O

SMILES:

Clc1ccccc1NC1N(C(=O)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C20H16ClN3O/c1-13-10-11-18(22-12-13)24-19(23-17-9-5-4-8-16(17)21)14-6-2-3-7-15(14)20(24)25/h2-12,19,23H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4497 kcal/mol

Physical Properties
Molecular Weight: 349.821 g/mol	logS: -4.79069	SlogP: 4.91002	Reactive groups: 0

Topological Properties
Globularity: 0.0768673	Sterimol/B1: 3.4443	Sterimol/B2: 5.09006	Sterimol/B3: 5.45006
Sterimol/B4: 6.95918	Sterimol/L: 14.5283

Surface and Volume Properties
Accessible surface: 573.267	Positive charged surface: 302.098	Negative charged surface: 271.169	Volume: 325.125
Hydrophobic surface: 518.505	Hydrophilic surface: 54.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.