MMsINC Database Search


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MMsINC code: MMs02614581

Type: Neutral
Formula: C₁₈H₁₅FN₄

SMILES:

Fc1ccccc1-c1nc(nc(NCC=C)c1)-c1ncccc1

InChI:

InChI=1/C18H15FN4/c1-2-10-21-17-12-16(13-7-3-4-8-14(13)19)22-18(23-17)15-9-5-6-11-20-15/h2-9,11-12H,1,10H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3101 kcal/mol

Physical Properties
Molecular Weight: 306.344 g/mol	logS: -4.97817	SlogP: 3.9426	Reactive groups: 0

Topological Properties
Globularity: 0.015138	Sterimol/B1: 2.26444	Sterimol/B2: 2.41568	Sterimol/B3: 3.20472
Sterimol/B4: 11.2729	Sterimol/L: 14.9651

Surface and Volume Properties
Accessible surface: 570.932	Positive charged surface: 337.522	Negative charged surface: 227.981	Volume: 294.875
Hydrophobic surface: 440.965	Hydrophilic surface: 129.967

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.