MMsINC Database Search


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MMsINC code: MMs02082898

Type: Neutral
Formula: C₁₅H₁₄FN₃O₂

SMILES:

Fc1cc(NC(=O)C(=O)NCc2cccnc2)ccc1C

InChI:

InChI=1/C15H14FN3O2/c1-10-4-5-12(7-13(10)16)19-15(21)14(20)18-9-11-3-2-6-17-8-11/h2-8H,9H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6604 kcal/mol

Physical Properties
Molecular Weight: 287.294 g/mol	logS: -2.72475	SlogP: 2.05042	Reactive groups: 0

Topological Properties
Globularity: 0.0380926	Sterimol/B1: 2.7972	Sterimol/B2: 3.45114	Sterimol/B3: 3.94786
Sterimol/B4: 5.42569	Sterimol/L: 17.5703

Surface and Volume Properties
Accessible surface: 540.445	Positive charged surface: 338.386	Negative charged surface: 202.059	Volume: 265
Hydrophobic surface: 419.734	Hydrophilic surface: 120.711

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.