MMsINC Database Search


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MMsINC code: MMs01866104

Type: Neutral
Formula: C₁₆H₁₄FN₅O

SMILES:

Fc1ccc(cc1)-c1[nH]nc(c1)C(=O)N\N=C/c1n(ccc1)C

InChI:

InChI=1/C16H14FN5O/c1-22-8-2-3-13(22)10-18-21-16(23)15-9-14(19-20-15)11-4-6-12(17)7-5-11/h2-10H,1H3,(H,19,20)(H,21,23)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.653 kcal/mol

Physical Properties
Molecular Weight: 311.32 g/mol	logS: -3.30742	SlogP: 2.6774	Reactive groups: 0

Topological Properties
Globularity: 0.0104579	Sterimol/B1: 2.1648	Sterimol/B2: 3.33725	Sterimol/B3: 4.4495
Sterimol/B4: 4.54879	Sterimol/L: 18.5876

Surface and Volume Properties
Accessible surface: 556.195	Positive charged surface: 303.086	Negative charged surface: 253.109	Volume: 284.875
Hydrophobic surface: 384.741	Hydrophilic surface: 171.454

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.