MMsINC Database Search


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MMsINC code: MMs00435870

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccccc1C(=O)NCCCNC(=O)c1ccncc1

InChI:

InChI=1/C16H16FN3O2/c17-14-5-2-1-4-13(14)16(22)20-9-3-8-19-15(21)12-6-10-18-11-7-12/h1-2,4-7,10-11H,3,8-9H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9967 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -2.71009	SlogP: 1.7706	Reactive groups: 0

Topological Properties
Globularity: 0.00523329	Sterimol/B1: 2.37321	Sterimol/B2: 2.37776	Sterimol/B3: 2.73669
Sterimol/B4: 5.95456	Sterimol/L: 19.4722

Surface and Volume Properties
Accessible surface: 562.381	Positive charged surface: 359.293	Negative charged surface: 203.088	Volume: 283.75
Hydrophobic surface: 463.511	Hydrophilic surface: 98.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.