MMsINC Database Search


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MMsINC code: MMs02096144

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₄O

SMILES:

Clc1cc(-n2nc(nc2C)C(=O)Nc2ccc(cc2)C)cc(Cl)c1

InChI:

InChI=1/C17H14Cl2N4O/c1-10-3-5-14(6-4-10)21-17(24)16-20-11(2)23(22-16)15-8-12(18)7-13(19)9-15/h3-9H,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.859 kcal/mol

Physical Properties
Molecular Weight: 361.232 g/mol	logS: -5.43785	SlogP: 4.44324	Reactive groups: 0

Topological Properties
Globularity: 0.0293517	Sterimol/B1: 3.67252	Sterimol/B2: 4.01827	Sterimol/B3: 4.64331
Sterimol/B4: 5.68644	Sterimol/L: 18.8582

Surface and Volume Properties
Accessible surface: 607.81	Positive charged surface: 271.692	Negative charged surface: 336.118	Volume: 315
Hydrophobic surface: 524.681	Hydrophilic surface: 83.129

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.