MMsINC Database Search


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MMsINC code: MMs00091624

Type: Neutral
Formula: C₁₆H₁₇ClN₄O

SMILES:

Clc1ccccc1NC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C16H17ClN4O/c17-13-5-1-2-6-14(13)19-16(22)21-11-9-20(10-12-21)15-7-3-4-8-18-15/h1-8H,9-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.426 kcal/mol

Physical Properties
Molecular Weight: 316.792 g/mol	logS: -2.9802	SlogP: 3.0891	Reactive groups: 0

Topological Properties
Globularity: 0.051394	Sterimol/B1: 3.11741	Sterimol/B2: 3.12773	Sterimol/B3: 4.16702
Sterimol/B4: 6.03597	Sterimol/L: 17.4429

Surface and Volume Properties
Accessible surface: 544.174	Positive charged surface: 343.878	Negative charged surface: 200.295	Volume: 293.75
Hydrophobic surface: 495.704	Hydrophilic surface: 48.47

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.