MMsINC Database Search


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MMsINC code: MMs03241268

Type: Neutral
Formula: C₁₆H₁₃FN₂

SMILES:

Fc1ccc(Nc2nc3c(cccc3)c(c2)C)cc1

InChI:

InChI=1/C16H13FN2/c1-11-10-16(18-13-8-6-12(17)7-9-13)19-15-5-3-2-4-14(11)15/h2-10H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2968 kcal/mol

Physical Properties
Molecular Weight: 252.292 g/mol	logS: -4.6739	SlogP: 4.42592	Reactive groups: 0

Topological Properties
Globularity: 0.0277194	Sterimol/B1: 2.35944	Sterimol/B2: 2.64221	Sterimol/B3: 2.84037
Sterimol/B4: 7.58537	Sterimol/L: 13.5139

Surface and Volume Properties
Accessible surface: 470.74	Positive charged surface: 253.966	Negative charged surface: 211.76	Volume: 245.625
Hydrophobic surface: 434.921	Hydrophilic surface: 35.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.