MMsINC Database Search


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MMsINC code: MMs03130350

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1ccc(cc1)C1=NNC(=O)CC1

InChI:

InChI=1/C17H14FN3O2/c18-13-5-1-12(2-6-13)17(23)19-14-7-3-11(4-8-14)15-9-10-16(22)21-20-15/h1-8H,9-10H2,(H,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8679 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -4.2467	SlogP: 2.6921	Reactive groups: 0

Topological Properties
Globularity: 0.0167071	Sterimol/B1: 2.097	Sterimol/B2: 2.65678	Sterimol/B3: 3.76797
Sterimol/B4: 4.96859	Sterimol/L: 19.1029

Surface and Volume Properties
Accessible surface: 542.702	Positive charged surface: 289.107	Negative charged surface: 253.595	Volume: 279.5
Hydrophobic surface: 405.244	Hydrophilic surface: 137.458

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.