MMsINC Database Search


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MMsINC code: MMs01693100

Type: Neutral
Formula: C₁₆H₁₅FN₄O

SMILES:

Fc1ccc(cc1)C(NC(=O)Cn1nnc2c1cccc2)C

InChI:

InChI=1/C16H15FN4O/c1-11(12-6-8-13(17)9-7-12)18-16(22)10-21-15-5-3-2-4-14(15)19-20-21/h2-9,11H,10H2,1H3,(H,18,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.096 kcal/mol

Physical Properties
Molecular Weight: 298.321 g/mol	logS: -3.61333	SlogP: 2.8097	Reactive groups: 0

Topological Properties
Globularity: 0.0748702	Sterimol/B1: 1.969	Sterimol/B2: 3.10845	Sterimol/B3: 4.59772
Sterimol/B4: 6.39877	Sterimol/L: 17.1477

Surface and Volume Properties
Accessible surface: 535.807	Positive charged surface: 273.78	Negative charged surface: 262.027	Volume: 276.125
Hydrophobic surface: 424.051	Hydrophilic surface: 111.756

Pharmacophoric Properties
Hydrogen bond donors: 1	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.