MMsINC Database Search


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MMsINC code: MMs02999653

Type: Neutral
Formula: C₁₇H₁₁ClFN₃O₂

SMILES:

Clc1cc(NC(=O)c2ccccc2F)ccc1Oc1ncccn1

InChI:

InChI=1/C17H11ClFN3O2/c18-13-10-11(22-16(23)12-4-1-2-5-14(12)19)6-7-15(13)24-17-20-8-3-9-21-17/h1-10H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7462 kcal/mol

Physical Properties
Molecular Weight: 343.745 g/mol	logS: -5.67145	SlogP: 4.3137	Reactive groups: 0

Topological Properties
Globularity: 0.0376859	Sterimol/B1: 2.69171	Sterimol/B2: 3.43639	Sterimol/B3: 4.93701
Sterimol/B4: 5.12969	Sterimol/L: 18.3477

Surface and Volume Properties
Accessible surface: 561.224	Positive charged surface: 298.946	Negative charged surface: 262.278	Volume: 293.25
Hydrophobic surface: 501.278	Hydrophilic surface: 59.946

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.