MMsINC Database Search


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MMsINC code: MMs01750889

Type: Neutral
Formula: C₁₉H₁₇FN₄

SMILES:

Fc1ccc(cc1)CCNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C19H17FN4/c1-12-2-7-16-15(10-12)17-18(24-16)19(23-11-22-17)21-9-8-13-3-5-14(20)6-4-13/h2-7,10-11,24H,8-9H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9175 kcal/mol

Physical Properties
Molecular Weight: 320.371 g/mol	logS: -5.09911	SlogP: 4.21319	Reactive groups: 0

Topological Properties
Globularity: 0.0291423	Sterimol/B1: 3.61775	Sterimol/B2: 3.62191	Sterimol/B3: 4.76035
Sterimol/B4: 4.97865	Sterimol/L: 19.6921

Surface and Volume Properties
Accessible surface: 597.131	Positive charged surface: 361.307	Negative charged surface: 230.196	Volume: 306.875
Hydrophobic surface: 492.488	Hydrophilic surface: 104.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.