MMsINC Database Search


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MMsINC code: MMs01121304

Type: Neutral
Formula: C₁₆H₁₃FN₄O₂

SMILES:

Fc1cc(NC(=O)CNC(=O)Nc2cc(ccc2)C#N)ccc1

InChI:

InChI=1/C16H13FN4O2/c17-12-4-2-6-14(8-12)20-15(22)10-19-16(23)21-13-5-1-3-11(7-13)9-18/h1-8H,10H2,(H,20,22)(H2,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4319 kcal/mol

Physical Properties
Molecular Weight: 312.304 g/mol	logS: -4.07053	SlogP: 2.45758	Reactive groups: 0

Topological Properties
Globularity: 0.0274014	Sterimol/B1: 2.43739	Sterimol/B2: 2.73365	Sterimol/B3: 4.03293
Sterimol/B4: 6.25883	Sterimol/L: 18.5758

Surface and Volume Properties
Accessible surface: 561.65	Positive charged surface: 312.496	Negative charged surface: 249.154	Volume: 282.125
Hydrophobic surface: 366.538	Hydrophilic surface: 195.112

Pharmacophoric Properties
Hydrogen bond donors: 3	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.