MMsINC Database Search


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MMsINC code: MMs00843964

Type: Neutral
Formula: C₁₉H₁₇FN₄

SMILES:

Fc1ccccc1C1n2ncnc2NC(=C1)c1ccc(cc1)CC

InChI:

InChI=1/C19H17FN4/c1-2-13-7-9-14(10-8-13)17-11-18(15-5-3-4-6-16(15)20)24-19(23-17)21-12-22-24/h3-12,18H,2H2,1H3,(H,21,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8086 kcal/mol

Physical Properties
Molecular Weight: 320.371 g/mol	logS: -5.81572	SlogP: 4.13107	Reactive groups: 0

Topological Properties
Globularity: 0.0849268	Sterimol/B1: 3.21776	Sterimol/B2: 4.26754	Sterimol/B3: 4.93804
Sterimol/B4: 6.2409	Sterimol/L: 15.8657

Surface and Volume Properties
Accessible surface: 562.757	Positive charged surface: 333.396	Negative charged surface: 229.361	Volume: 305.25
Hydrophobic surface: 432.501	Hydrophilic surface: 130.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.