MMsINC Database Search


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MMsINC code: MMs03723046

Type: Neutral
Formula: C₁₉H₁₈FN₃

SMILES:

Fc1ccc(cc1)-c1n(C)c(nc1)NC\C=C\c1ccccc1

InChI:

InChI=1/C19H18FN3/c1-23-18(16-9-11-17(20)12-10-16)14-22-19(23)21-13-5-8-15-6-3-2-4-7-15/h2-12,14H,13H2,1H3,(H,21,22)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5649 kcal/mol

Physical Properties
Molecular Weight: 307.372 g/mol	logS: -5.24519	SlogP: 4.7107	Reactive groups: 0

Topological Properties
Globularity: 0.0254291	Sterimol/B1: 2.39138	Sterimol/B2: 3.00862	Sterimol/B3: 3.40574
Sterimol/B4: 5.90687	Sterimol/L: 19.8996

Surface and Volume Properties
Accessible surface: 579.608	Positive charged surface: 352.464	Negative charged surface: 227.144	Volume: 307.625
Hydrophobic surface: 526.737	Hydrophilic surface: 52.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.