MMsINC Database Search


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MMsINC code: MMs02611548

Type: Neutral
Formula: C₁₈H₁₄F₂N₄O₂

SMILES:

Fc1cc(F)ccc1NC(=O)N1CC2=C(N=C3N(C=CC=C3)C2=O)CC1

InChI:

InChI=1/C18H14F2N4O2/c19-11-4-5-15(13(20)9-11)22-18(26)23-8-6-14-12(10-23)17(25)24-7-2-1-3-16(24)21-14/h1-5,7,9H,6,8,10H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8027 kcal/mol

Physical Properties
Molecular Weight: 356.332 g/mol	logS: -4.14861	SlogP: 2.7807	Reactive groups: 0

Topological Properties
Globularity: 0.036616	Sterimol/B1: 2.22001	Sterimol/B2: 3.84098	Sterimol/B3: 4.55715
Sterimol/B4: 5.49398	Sterimol/L: 17.9951

Surface and Volume Properties
Accessible surface: 563.752	Positive charged surface: 308.967	Negative charged surface: 254.785	Volume: 302.125
Hydrophobic surface: 475.077	Hydrophilic surface: 88.675

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.