MMsINC Database Search


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MMsINC code: MMs01491363

Type: Neutral
Formula: C₁₅H₁₄FN₃O

SMILES:

Fc1ccccc1C(NNC(=O)c1ccc(N)cc1)=C

InChI:

InChI=1/C15H14FN3O/c1-10(13-4-2-3-5-14(13)16)18-19-15(20)11-6-8-12(17)9-7-11/h2-9,18H,1,17H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7639 kcal/mol

Physical Properties
Molecular Weight: 271.295 g/mol	logS: -3.57384	SlogP: 2.3132	Reactive groups: 1

Topological Properties
Globularity: 0.0228427	Sterimol/B1: 2.24496	Sterimol/B2: 2.6877	Sterimol/B3: 3.47956
Sterimol/B4: 5.85501	Sterimol/L: 17.3651

Surface and Volume Properties
Accessible surface: 508.982	Positive charged surface: 271.146	Negative charged surface: 237.836	Volume: 257.375
Hydrophobic surface: 356.213	Hydrophilic surface: 152.769

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.