MMsINC Database Search


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MMsINC code: MMs03036622

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₂

SMILES:

Clc1c(cccc1Cl)\C=N\NC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C18H13Cl2N3O2/c1-11-15(17(23-25-11)12-6-3-2-4-7-12)18(24)22-21-10-13-8-5-9-14(19)16(13)20/h2-10H,1H3,(H,22,24)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.84 kcal/mol

Physical Properties
Molecular Weight: 374.227 g/mol	logS: -6.36165	SlogP: 4.72072	Reactive groups: 0

Topological Properties
Globularity: 0.0778381	Sterimol/B1: 2.26318	Sterimol/B2: 3.94845	Sterimol/B3: 5.031
Sterimol/B4: 10.2516	Sterimol/L: 15.704

Surface and Volume Properties
Accessible surface: 601.507	Positive charged surface: 265.888	Negative charged surface: 335.62	Volume: 325.125
Hydrophobic surface: 521.441	Hydrophilic surface: 80.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.