MMsINC Database Search


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MMsINC code: MMs02104557

Type: Neutral
Formula: C₁₆H₁₃ClN₄O

SMILES:

Clc1nc(nc(Nc2ccc(Oc3ccccc3)cc2)c1)N

InChI:

InChI=1/C16H13ClN4O/c17-14-10-15(21-16(18)20-14)19-11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2527 kcal/mol

Physical Properties
Molecular Weight: 312.76 g/mol	logS: -5.3702	SlogP: 4.2481	Reactive groups: 0

Topological Properties
Globularity: 0.0670882	Sterimol/B1: 2.6097	Sterimol/B2: 3.85251	Sterimol/B3: 4.82411
Sterimol/B4: 5.08311	Sterimol/L: 17.6973

Surface and Volume Properties
Accessible surface: 546.639	Positive charged surface: 294.468	Negative charged surface: 252.171	Volume: 281.75
Hydrophobic surface: 416.713	Hydrophilic surface: 129.926

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.