MMsINC Database Search


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MMsINC code: MMs02648416

Type: Neutral
Formula: C₁₄H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)CC(=O)NCc1cnn(C)c1C

InChI:

InChI=1/C14H16ClN3O/c1-10-12(9-17-18(10)2)8-16-14(19)7-11-3-5-13(15)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.928 kcal/mol

Physical Properties
Molecular Weight: 277.755 g/mol	logS: -2.73811	SlogP: 2.86639	Reactive groups: 0

Topological Properties
Globularity: 0.0429005	Sterimol/B1: 2.19055	Sterimol/B2: 2.87237	Sterimol/B3: 3.64522
Sterimol/B4: 6.17024	Sterimol/L: 17.5548

Surface and Volume Properties
Accessible surface: 530.729	Positive charged surface: 335.133	Negative charged surface: 195.596	Volume: 265.375
Hydrophobic surface: 462.203	Hydrophilic surface: 68.526

Pharmacophoric Properties
Hydrogen bond donors: 1	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.