MMsINC Database Search


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MMsINC code: MMs01740290

Type: Neutral
Formula: C₁₇H₁₃FN₄

SMILES:

Fc1cc2c3ncnc(NCc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C17H13FN4/c18-12-6-7-14-13(8-12)15-16(22-14)17(21-10-20-15)19-9-11-4-2-1-3-5-11/h1-8,10,22H,9H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8193 kcal/mol

Physical Properties
Molecular Weight: 292.317 g/mol	logS: -4.56372	SlogP: 4.1287	Reactive groups: 0

Topological Properties
Globularity: 0.0466067	Sterimol/B1: 3.2158	Sterimol/B2: 3.61719	Sterimol/B3: 3.618
Sterimol/B4: 7.16092	Sterimol/L: 16.5924

Surface and Volume Properties
Accessible surface: 534.461	Positive charged surface: 307.237	Negative charged surface: 221.009	Volume: 274.5
Hydrophobic surface: 432.449	Hydrophilic surface: 102.012

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.