MMsINC Database Search


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MMsINC code: MMs01066549

Type: Neutral
Formula: C₁₅H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NC1CCCC1

InChI:

InChI=1/C15H16ClN3O/c16-11-7-5-10(6-8-11)13-9-14(19-18-13)15(20)17-12-3-1-2-4-12/h5-9,12H,1-4H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7092 kcal/mol

Physical Properties
Molecular Weight: 289.766 g/mol	logS: -4.20536	SlogP: 3.4025	Reactive groups: 0

Topological Properties
Globularity: 0.0258036	Sterimol/B1: 2.4754	Sterimol/B2: 3.0664	Sterimol/B3: 3.6741
Sterimol/B4: 5.01413	Sterimol/L: 18.4771

Surface and Volume Properties
Accessible surface: 530.009	Positive charged surface: 293.577	Negative charged surface: 236.431	Volume: 270.625
Hydrophobic surface: 432.407	Hydrophilic surface: 97.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.