MMsINC Database Search


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MMsINC code: MMs02861691

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1cc2c(NC(=O)C(N=C2c2ccccc2)C(=O)NC)cc1

InChI:

InChI=1/C17H14ClN3O2/c1-19-16(22)15-17(23)20-13-8-7-11(18)9-12(13)14(21-15)10-5-3-2-4-6-10/h2-9,15H,1H3,(H,19,22)(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.434 kcal/mol

Physical Properties
Molecular Weight: 327.771 g/mol	logS: -4.81025	SlogP: 2.2441	Reactive groups: 0

Topological Properties
Globularity: 0.197895	Sterimol/B1: 2.42797	Sterimol/B2: 3.36667	Sterimol/B3: 6.46107
Sterimol/B4: 6.98444	Sterimol/L: 14.0295

Surface and Volume Properties
Accessible surface: 531.154	Positive charged surface: 300.897	Negative charged surface: 230.257	Volume: 289.875
Hydrophobic surface: 424.088	Hydrophilic surface: 107.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.