MMsINC Database Search


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MMsINC code: MMs02697211

Type: Neutral
Formula: C₂₁H₁₈FN₃

SMILES:

Fc1ccccc1Nc1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H18FN3/c1-15-10-12-16(13-11-15)14-25-20-9-5-4-8-19(20)24-21(25)23-18-7-3-2-6-17(18)22/h2-13H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5498 kcal/mol

Physical Properties
Molecular Weight: 331.394 g/mol	logS: -6.45745	SlogP: 5.54212	Reactive groups: 0

Topological Properties
Globularity: 0.134836	Sterimol/B1: 2.15397	Sterimol/B2: 2.169	Sterimol/B3: 5.50778
Sterimol/B4: 10.1506	Sterimol/L: 14.4253

Surface and Volume Properties
Accessible surface: 589.249	Positive charged surface: 326.05	Negative charged surface: 263.198	Volume: 325.375
Hydrophobic surface: 553.937	Hydrophilic surface: 35.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.