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MMsINC code: MMs02611716

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₄

SMILES:

Clc1cc(NC2=Nc3c(-n4c2cnc4C)cccc3)ccc1Cl

InChI:

InChI=1/C17H12Cl2N4/c1-10-20-9-16-17(21-11-6-7-12(18)13(19)8-11)22-14-4-2-3-5-15(14)23(10)16/h2-9H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4274 kcal/mol

Physical Properties
Molecular Weight: 343.217 g/mol	logS: -5.56388	SlogP: 4.99132	Reactive groups: 0

Topological Properties
Globularity: 0.0239406	Sterimol/B1: 2.75667	Sterimol/B2: 3.40006	Sterimol/B3: 3.70337
Sterimol/B4: 7.32882	Sterimol/L: 15.2442

Surface and Volume Properties
Accessible surface: 542.251	Positive charged surface: 253.148	Negative charged surface: 289.103	Volume: 298.625
Hydrophobic surface: 493.876	Hydrophilic surface: 48.375

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

MMs02611717
PEAKDALE-ZINC01499868