MMsINC Database Search


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MMsINC code: MMs01257106

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C1=NN(C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H14FN3O2/c1-21-17(23)14-5-3-2-4-13(14)15(20-21)16(22)19-10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.685 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -4.32091	SlogP: 2.1982	Reactive groups: 0

Topological Properties
Globularity: 0.0495528	Sterimol/B1: 2.08464	Sterimol/B2: 3.6194	Sterimol/B3: 3.62019
Sterimol/B4: 8.3154	Sterimol/L: 16.4609

Surface and Volume Properties
Accessible surface: 540.13	Positive charged surface: 323.879	Negative charged surface: 216.251	Volume: 284.25
Hydrophobic surface: 446.922	Hydrophilic surface: 93.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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.