MMsINC Database Search


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MMsINC code: MMs01379406

Type: Ionized
Formula: C₁₇H₁₉ClFN₄O+

SMILES:

Clc1ncccc1NC(=O)C[NH+]1CCN(CC1)c1ccccc1F

InChI:

InChI=1/C17H18ClFN4O/c18-17-14(5-3-7-20-17)21-16(24)12-22-8-10-23(11-9-22)15-6-2-1-4-13(15)19/h1-7H,8-12H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.867 kcal/mol

Physical Properties
Molecular Weight: 349.817 g/mol	logS: -3.41345	SlogP: 1.2177	Reactive groups: 0

Topological Properties
Globularity: 0.0630605	Sterimol/B1: 3.65563	Sterimol/B2: 4.34413	Sterimol/B3: 4.61503
Sterimol/B4: 5.09246	Sterimol/L: 18.7011

Surface and Volume Properties
Accessible surface: 593.699	Positive charged surface: 370.165	Negative charged surface: 223.534	Volume: 322.75
Hydrophobic surface: 501.704	Hydrophilic surface: 91.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01379405
ENAMINE-ZINC03335326