MMsINC Database Search


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MMsINC code: MMs00940802

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)C1=NN(CC(=O)NCc2ncccc2)C(=O)CC1

InChI:

InChI=1/C18H17ClN4O2/c19-14-6-4-13(5-7-14)16-8-9-18(25)23(22-16)12-17(24)21-11-15-3-1-2-10-20-15/h1-7,10H,8-9,11-12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8181 kcal/mol

Physical Properties
Molecular Weight: 356.813 g/mol	logS: -3.44528	SlogP: 2.6443	Reactive groups: 0

Topological Properties
Globularity: 0.0263371	Sterimol/B1: 3.1755	Sterimol/B2: 3.2343	Sterimol/B3: 5.26654
Sterimol/B4: 6.0588	Sterimol/L: 18.9005

Surface and Volume Properties
Accessible surface: 629.542	Positive charged surface: 364.376	Negative charged surface: 265.166	Volume: 326
Hydrophobic surface: 516.937	Hydrophilic surface: 112.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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.