MMsINC Database Search


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MMsINC code: MMs02265088

Type: Ionized
Formula: C₁₂H₁₇ClN₃O+

SMILES:

Clc1cc2nc(oc2cc1)NCCC[NH+](C)C

InChI:

InChI=1/C12H16ClN3O/c1-16(2)7-3-6-14-12-15-10-8-9(13)4-5-11(10)17-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.87663 kcal/mol

Physical Properties
Molecular Weight: 254.741 g/mol	logS: -3.22265	SlogP: 1.4277	Reactive groups: 0

Topological Properties
Globularity: 0.0242128	Sterimol/B1: 2.42849	Sterimol/B2: 2.74781	Sterimol/B3: 3.68588
Sterimol/B4: 4.96056	Sterimol/L: 17.7311

Surface and Volume Properties
Accessible surface: 500.928	Positive charged surface: 352.374	Negative charged surface: 148.553	Volume: 246.75
Hydrophobic surface: 372.754	Hydrophilic surface: 128.174

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

MMs02265087
NCID-ZINC01615419