MMsINC Database Search


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MMsINC code: MMs02818910

Type: Ionized
Formula: C₁₆H₁₉ClN₅O+

SMILES:

Clc1ncnc2n(cnc12)-c1cc(C[NH+](CC)CC)c(O)cc1

InChI:

InChI=1/C16H18ClN5O/c1-3-21(4-2)8-11-7-12(5-6-13(11)23)22-10-20-14-15(17)18-9-19-16(14)22/h5-7,9-10,23H,3-4,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2843 kcal/mol

Physical Properties
Molecular Weight: 332.815 g/mol	logS: -4.37489	SlogP: 1.8656	Reactive groups: 0

Topological Properties
Globularity: 0.0504721	Sterimol/B1: 3.23032	Sterimol/B2: 4.12303	Sterimol/B3: 4.30978
Sterimol/B4: 4.81726	Sterimol/L: 17.558

Surface and Volume Properties
Accessible surface: 568.144	Positive charged surface: 363.138	Negative charged surface: 205.006	Volume: 311.625
Hydrophobic surface: 393.824	Hydrophilic surface: 174.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02818909
PUBCHEM-ZINC01704409