MMsINC Database Search


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MMsINC code: MMs02712148

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₂

SMILES:

Clc1cc(NC(=O)NCc2cccnc2)c(OC)cc1

InChI:

InChI=1/C14H14ClN3O2/c1-20-13-5-4-11(15)7-12(13)18-14(19)17-9-10-3-2-6-16-8-10/h2-8H,9H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1554 kcal/mol

Physical Properties
Molecular Weight: 291.738 g/mol	logS: -2.72262	SlogP: 3.3317	Reactive groups: 0

Topological Properties
Globularity: 0.0404448	Sterimol/B1: 2.53121	Sterimol/B2: 3.38615	Sterimol/B3: 3.76618
Sterimol/B4: 8.67661	Sterimol/L: 15.8523

Surface and Volume Properties
Accessible surface: 526.873	Positive charged surface: 343.463	Negative charged surface: 183.41	Volume: 264
Hydrophobic surface: 438.488	Hydrophilic surface: 88.385

Pharmacophoric Properties
Hydrogen bond donors: 2	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.