MMsINC Database Search


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MMsINC code: MMs00782236

Type: Ionized
Formula: C₁₅H₁₈ClN₄O+

SMILES:

Clc1ccc(cc1)C=1N=C(NC(=O)C=1)N1CC[NH+](CC1)C

InChI:

InChI=1/C15H17ClN4O/c1-19-6-8-20(9-7-19)15-17-13(10-14(21)18-15)11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3,(H,17,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0776 kcal/mol

Physical Properties
Molecular Weight: 305.789 g/mol	logS: -3.22516	SlogP: -0.003	Reactive groups: 0

Topological Properties
Globularity: 0.0835262	Sterimol/B1: 2.42303	Sterimol/B2: 3.16191	Sterimol/B3: 4.75559
Sterimol/B4: 7.92891	Sterimol/L: 15.6135

Surface and Volume Properties
Accessible surface: 538.833	Positive charged surface: 353.013	Negative charged surface: 185.82	Volume: 286.375
Hydrophobic surface: 399.525	Hydrophilic surface: 139.308

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

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Parent related molecule:

MMs00782235
CHEMBRIDGE-ZINC04741666