MMsINC Database Search


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MMsINC code: MMs02711531

Type: Ionized
Formula: C₂₁H₁₇ClN₃O+

SMILES:

Clc1cc2[nH]c(cc2cc1C(=[NH2+])N)-c1cccc(-c2ccccc2)c1O

InChI:

InChI=1/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0599 kcal/mol

Physical Properties
Molecular Weight: 362.84 g/mol	logS: -7.29717	SlogP: 3.3253	Reactive groups: 0

Topological Properties
Globularity: 0.0425966	Sterimol/B1: 2.82364	Sterimol/B2: 3.48718	Sterimol/B3: 3.97027
Sterimol/B4: 7.40243	Sterimol/L: 18.4797

Surface and Volume Properties
Accessible surface: 626.286	Positive charged surface: 349.931	Negative charged surface: 268.254	Volume: 342
Hydrophobic surface: 465.358	Hydrophilic surface: 160.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02711530
PUBCHEM-ZINC00603005