MMsINC Database Search


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MMsINC code: MMs00204552

Type: Neutral
Formula: C₂₁H₁₇FN₄O

SMILES:

Fc1ccc(cc1)C=1NN=C(c2cc(OCC)ccc2N=1)c1ccncc1

InChI:

InChI=1/C21H17FN4O/c1-2-27-17-7-8-19-18(13-17)20(14-9-11-23-12-10-14)25-26-21(24-19)15-3-5-16(22)6-4-15/h3-13H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.777 kcal/mol

Physical Properties
Molecular Weight: 360.392 g/mol	logS: -5.29241	SlogP: 4.0533	Reactive groups: 0

Topological Properties
Globularity: 0.0634312	Sterimol/B1: 2.54365	Sterimol/B2: 3.14618	Sterimol/B3: 4.20944
Sterimol/B4: 9.57343	Sterimol/L: 17.448

Surface and Volume Properties
Accessible surface: 623.422	Positive charged surface: 398.508	Negative charged surface: 224.913	Volume: 334.625
Hydrophobic surface: 533.093	Hydrophilic surface: 90.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.