MMsINC Database Search


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MMsINC code: MMs02611560

Type: Neutral
Formula: C₁₉H₁₆F₂N₄O₂

SMILES:

Fc1cc(F)ccc1NC(=O)N1CC2=C(N=C3N(C=CC=C3C)C2=O)CC1

InChI:

InChI=1/C19H16F2N4O2/c1-11-3-2-7-25-17(11)22-15-6-8-24(10-13(15)18(25)26)19(27)23-16-5-4-12(20)9-14(16)21/h2-5,7,9H,6,8,10H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3756 kcal/mol

Physical Properties
Molecular Weight: 370.359 g/mol	logS: -4.16556	SlogP: 3.1708	Reactive groups: 0

Topological Properties
Globularity: 0.0433468	Sterimol/B1: 2.3471	Sterimol/B2: 3.2682	Sterimol/B3: 4.98967
Sterimol/B4: 6.07	Sterimol/L: 17.9978

Surface and Volume Properties
Accessible surface: 590.357	Positive charged surface: 336.479	Negative charged surface: 253.878	Volume: 320.25
Hydrophobic surface: 510.674	Hydrophilic surface: 79.683

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.