MMsINC Database Search


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MMsINC code: MMs00427451

Type: Neutral
Formula: C₁₆H₁₃ClN₄O₂

SMILES:

Clc1ccccc1-c1nc(on1)C(NC(=O)c1cccnc1)C

InChI:

InChI=1/C16H13ClN4O2/c1-10(19-15(22)11-5-4-8-18-9-11)16-20-14(21-23-16)12-6-2-3-7-13(12)17/h2-10H,1H3,(H,19,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2966 kcal/mol

Physical Properties
Molecular Weight: 328.759 g/mol	logS: -4.90112	SlogP: 3.3715	Reactive groups: 0

Topological Properties
Globularity: 0.0602716	Sterimol/B1: 2.18071	Sterimol/B2: 2.45385	Sterimol/B3: 5.30477
Sterimol/B4: 6.60966	Sterimol/L: 17.866

Surface and Volume Properties
Accessible surface: 566.74	Positive charged surface: 311.063	Negative charged surface: 255.677	Volume: 291.25
Hydrophobic surface: 452.479	Hydrophilic surface: 114.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.