MMsINC Database Search


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MMsINC code: MMs02639152

Type: Neutral
Formula: C₁₈H₁₃FN₄

SMILES:

Fc1ccc(cc1)C1=Nc2n(ncn2)C(=C1)c1ccc(cc1)C

InChI:

InChI=1/C18H13FN4/c1-12-2-4-14(5-3-12)17-10-16(13-6-8-15(19)9-7-13)22-18-20-11-21-23(17)18/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0364 kcal/mol

Physical Properties
Molecular Weight: 304.328 g/mol	logS: -5.95968	SlogP: 3.56651	Reactive groups: 0

Topological Properties
Globularity: 0.0412689	Sterimol/B1: 3.32042	Sterimol/B2: 3.32624	Sterimol/B3: 3.44949
Sterimol/B4: 8.39054	Sterimol/L: 15.9572

Surface and Volume Properties
Accessible surface: 542.48	Positive charged surface: 299.971	Negative charged surface: 242.509	Volume: 286.25
Hydrophobic surface: 439.382	Hydrophilic surface: 103.098

Pharmacophoric Properties
Hydrogen bond donors: 0	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.