MMsINC Database Search


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MMsINC code: MMs02816436

Type: Neutral
Formula: C₁₇H₁₀Cl₂N₄O₂

SMILES:

Clc1ccc(N2C3=NC(=O)N(C)C(=O)C3=Nc3cc(Cl)ccc23)cc1

InChI:

InChI=1/C17H10Cl2N4O2/c1-22-16(24)14-15(21-17(22)25)23(11-5-2-9(18)3-6-11)13-7-4-10(19)8-12(13)20-14/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3431 kcal/mol

Physical Properties
Molecular Weight: 373.199 g/mol	logS: -6.13136	SlogP: 4.2081	Reactive groups: 0

Topological Properties
Globularity: 0.0857668	Sterimol/B1: 3.62109	Sterimol/B2: 3.62612	Sterimol/B3: 5.74352
Sterimol/B4: 8.45329	Sterimol/L: 13.3177

Surface and Volume Properties
Accessible surface: 554.899	Positive charged surface: 254.839	Negative charged surface: 300.06	Volume: 308.25
Hydrophobic surface: 442.144	Hydrophilic surface: 112.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.