MMsINC Database Search


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MMsINC code: MMs02498559

Type: Ionized
Formula: C₁₇H₁₈ClN₄O+

SMILES:

Clc1cc2nc3c(nc2cc1)c(ccc3)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C17H17ClN4O/c1-22(2)9-8-19-17(23)12-4-3-5-14-16(12)21-13-7-6-11(18)10-15(13)20-14/h3-7,10H,8-9H2,1-2H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5726 kcal/mol

Physical Properties
Molecular Weight: 329.811 g/mol	logS: -3.25348	SlogP: 1.3107	Reactive groups: 0

Topological Properties
Globularity: 0.0430781	Sterimol/B1: 2.4034	Sterimol/B2: 4.65757	Sterimol/B3: 5.56958
Sterimol/B4: 6.69847	Sterimol/L: 16.0929

Surface and Volume Properties
Accessible surface: 572.079	Positive charged surface: 368.247	Negative charged surface: 203.832	Volume: 310
Hydrophobic surface: 438.234	Hydrophilic surface: 133.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02498558
NCID-ZINC05808512