MMsINC Database Search


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MMsINC code: MMs00879289

Type: Neutral
Formula: C₁₉H₁₉FN₄

SMILES:

Fc1ccc(cc1)C1n2ncnc2NC(C1)c1ccc(cc1)CC

InChI:

InChI=1/C19H19FN4/c1-2-13-3-5-14(6-4-13)17-11-18(15-7-9-16(20)10-8-15)24-19(23-17)21-12-22-24/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5424 kcal/mol

Physical Properties
Molecular Weight: 322.387 g/mol	logS: -5.44612	SlogP: 4.31687	Reactive groups: 0

Topological Properties
Globularity: 0.106614	Sterimol/B1: 3.27871	Sterimol/B2: 3.53519	Sterimol/B3: 4.51095
Sterimol/B4: 7.36316	Sterimol/L: 15.4229

Surface and Volume Properties
Accessible surface: 576.979	Positive charged surface: 354.838	Negative charged surface: 222.141	Volume: 314.375
Hydrophobic surface: 458.57	Hydrophilic surface: 118.409

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

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.