MMsINC Database Search


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MMsINC code: MMs02046022

Type: Neutral
Formula: C₁₈H₁₃ClFN₅

SMILES:

Clc1ccccc1CNc1ncnc2n(ncc12)-c1ccc(F)cc1

InChI:

InChI=1/C18H13ClFN5/c19-16-4-2-1-3-12(16)9-21-17-15-10-24-25(18(15)23-11-22-17)14-7-5-13(20)6-8-14/h1-8,10-11H,9H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7379 kcal/mol

Physical Properties
Molecular Weight: 353.788 g/mol	logS: -5.95772	SlogP: 4.4865	Reactive groups: 0

Topological Properties
Globularity: 0.0380454	Sterimol/B1: 2.40284	Sterimol/B2: 3.90186	Sterimol/B3: 4.99616
Sterimol/B4: 5.86272	Sterimol/L: 18.757

Surface and Volume Properties
Accessible surface: 585.599	Positive charged surface: 316.073	Negative charged surface: 264.396	Volume: 311.5
Hydrophobic surface: 506.712	Hydrophilic surface: 78.887

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.