MMsINC Database Search


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MMsINC code: MMs00891075

Type: Neutral
Formula: C₁₉H₁₇FN₄

SMILES:

Fc1ccccc1C1n2ncnc2NC(=C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H17FN4/c1-12-7-8-14(9-13(12)2)17-10-18(15-5-3-4-6-16(15)20)24-19(23-17)21-11-22-24/h3-11,18H,1-2H3,(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)=88.812 kcal/mol

Physical Properties
Molecular Weight: 320.371 g/mol	logS: -5.77442	SlogP: 4.18554	Reactive groups: 0

Topological Properties
Globularity: 0.0980326	Sterimol/B1: 2.78667	Sterimol/B2: 3.48998	Sterimol/B3: 4.69978
Sterimol/B4: 7.50861	Sterimol/L: 14.8695

Surface and Volume Properties
Accessible surface: 559.664	Positive charged surface: 323.435	Negative charged surface: 236.229	Volume: 306.5
Hydrophobic surface: 452.301	Hydrophilic surface: 107.363

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.