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MMsINC code: MMs00962157

Type: Neutral
Formula: C₁₈H₁₉ClN₄O₂

SMILES:

Clc1ccccc1CN1CCN(CC(=O)NCc2cccnc2)C1=O

InChI:

InChI=1/C18H19ClN4O2/c19-16-6-2-1-5-15(16)12-22-8-9-23(18(22)25)13-17(24)21-11-14-4-3-7-20-10-14/h1-7,10H,8-9,11-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0942 kcal/mol

Physical Properties
Molecular Weight: 358.829 g/mol	logS: -2.72571	SlogP: 2.8218	Reactive groups: 0

Topological Properties
Globularity: 0.0435437	Sterimol/B1: 2.75014	Sterimol/B2: 4.30878	Sterimol/B3: 4.51594
Sterimol/B4: 4.68308	Sterimol/L: 19.3195

Surface and Volume Properties
Accessible surface: 613.472	Positive charged surface: 416.766	Negative charged surface: 196.705	Volume: 332.25
Hydrophobic surface: 520.214	Hydrophilic surface: 93.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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.