MMsINC Database Search


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MMsINC code: MMs00477329

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccc(cc1)CC(=O)NC(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16FN3O/c1-11(17-20-14-4-2-3-5-15(14)21-17)19-16(22)10-12-6-8-13(18)9-7-12/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.352 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -4.23409	SlogP: 3.21737	Reactive groups: 0

Topological Properties
Globularity: 0.0641581	Sterimol/B1: 2.19289	Sterimol/B2: 2.8722	Sterimol/B3: 4.18122
Sterimol/B4: 6.01574	Sterimol/L: 18.0771

Surface and Volume Properties
Accessible surface: 558.203	Positive charged surface: 327.273	Negative charged surface: 230.93	Volume: 283.625
Hydrophobic surface: 466.129	Hydrophilic surface: 92.074

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.