MMsINC Database Search


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MMsINC code: MMs01010177

Type: Neutral
Formula: C₁₉H₁₇FN₄O

SMILES:

Fc1ccc(cc1)-c1n[nH]c2c1C(N(CCC)C2=O)c1ncccc1

InChI:

InChI=1/C19H17FN4O/c1-2-11-24-18(14-5-3-4-10-21-14)15-16(22-23-17(15)19(24)25)12-6-8-13(20)9-7-12/h3-10,18H,2,11H2,1H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7933 kcal/mol

Physical Properties
Molecular Weight: 336.37 g/mol	logS: -4.0182	SlogP: 3.6615	Reactive groups: 0

Topological Properties
Globularity: 0.189428	Sterimol/B1: 2.96619	Sterimol/B2: 5.51026	Sterimol/B3: 5.71638
Sterimol/B4: 5.98579	Sterimol/L: 14.9499

Surface and Volume Properties
Accessible surface: 563.605	Positive charged surface: 335.95	Negative charged surface: 227.655	Volume: 315.625
Hydrophobic surface: 428.92	Hydrophilic surface: 134.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.