MMsINC Database Search


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MMsINC code: MMs00114276

Type: Neutral
Formula: C₁₅H₁₀FN₃O

SMILES:

Fc1ccccc1NC(=O)c1cc2nccnc2cc1

InChI:

InChI=1/C15H10FN3O/c16-11-3-1-2-4-12(11)19-15(20)10-5-6-13-14(9-10)18-8-7-17-13/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6871 kcal/mol

Physical Properties
Molecular Weight: 267.263 g/mol	logS: -2.94905	SlogP: 3.0212	Reactive groups: 0

Topological Properties
Globularity: 0.00745322	Sterimol/B1: 2.097	Sterimol/B2: 2.4873	Sterimol/B3: 2.80445
Sterimol/B4: 5.61213	Sterimol/L: 16.3573

Surface and Volume Properties
Accessible surface: 473.23	Positive charged surface: 278.333	Negative charged surface: 194.897	Volume: 241.125
Hydrophobic surface: 394.559	Hydrophilic surface: 78.671

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.