MMsINC Database Search


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MMsINC code: MMs00850018

Type: Neutral
Formula: C₁₇H₁₅FN₄

SMILES:

Fc1ccc(cc1)C1n2ncnc2NC(C1)c1ccccc1

InChI:

InChI=1/C17H15FN4/c18-14-8-6-13(7-9-14)16-10-15(12-4-2-1-3-5-12)21-17-19-11-20-22(16)17/h1-9,11,15-16H,10H2,(H,19,20,21)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1929 kcal/mol

Physical Properties
Molecular Weight: 294.333 g/mol	logS: -4.45698	SlogP: 3.7545	Reactive groups: 0

Topological Properties
Globularity: 0.218955	Sterimol/B1: 2.99508	Sterimol/B2: 3.00245	Sterimol/B3: 5.20728
Sterimol/B4: 6.71699	Sterimol/L: 13.7239

Surface and Volume Properties
Accessible surface: 506.206	Positive charged surface: 295.088	Negative charged surface: 211.118	Volume: 272.75
Hydrophobic surface: 406.954	Hydrophilic surface: 99.252

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.