MMsINC Database Search


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MMsINC code: MMs03470535

Type: Ionized
Formula: C₂₀H₁₆ClN₄O+

SMILES:

Clc1cc2[nH]c(nc2cc1C(=[NH2+])N)-c1cccc(-c2ccccc2)c1O

InChI:

InChI=1/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.029 kcal/mol

Physical Properties
Molecular Weight: 363.828 g/mol	logS: -7.71745	SlogP: 2.7203	Reactive groups: 0

Topological Properties
Globularity: 0.0351969	Sterimol/B1: 2.29008	Sterimol/B2: 3.32887	Sterimol/B3: 3.49615
Sterimol/B4: 8.07081	Sterimol/L: 17.0693

Surface and Volume Properties
Accessible surface: 615.491	Positive charged surface: 351.701	Negative charged surface: 260.907	Volume: 332.25
Hydrophobic surface: 446.891	Hydrophilic surface: 168.6

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs03470534
PUBCHEM-ZINC05974814