MMsINC Database Search


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MMsINC code: MMs02614526

Type: Neutral
Formula: C₁₈H₁₅FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCC=C)c1)-c1ncccc1

InChI:

InChI=1/C18H15FN4/c1-2-10-21-17-12-16(13-6-8-14(19)9-7-13)22-18(23-17)15-5-3-4-11-20-15/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)=60.8678 kcal/mol

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

Topological Properties
Globularity: 0.0141489	Sterimol/B1: 2.26629	Sterimol/B2: 2.42874	Sterimol/B3: 3.19169
Sterimol/B4: 11.6029	Sterimol/L: 14.9223

Surface and Volume Properties
Accessible surface: 574.33	Positive charged surface: 329.172	Negative charged surface: 239.703	Volume: 295.375
Hydrophobic surface: 440.737	Hydrophilic surface: 133.593

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.