MMsINC Database Search


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MMsINC code: MMs00983559

Type: Neutral
Formula: C₁₉H₁₆FN₅

SMILES:

Fc1ccc(cc1)-c1n2N=C(NCc3ccc(cc3)C)C=Cc2nn1

InChI:

InChI=1/C19H16FN5/c1-13-2-4-14(5-3-13)12-21-17-10-11-18-22-23-19(25(18)24-17)15-6-8-16(20)9-7-15/h2-11H,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3704 kcal/mol

Physical Properties
Molecular Weight: 333.37 g/mol	logS: -5.93915	SlogP: 3.63722	Reactive groups: 0

Topological Properties
Globularity: 0.0405981	Sterimol/B1: 3.60036	Sterimol/B2: 3.65888	Sterimol/B3: 5.139
Sterimol/B4: 7.30278	Sterimol/L: 16.9575

Surface and Volume Properties
Accessible surface: 594.071	Positive charged surface: 311.79	Negative charged surface: 282.282	Volume: 316.125
Hydrophobic surface: 519.417	Hydrophilic surface: 74.654

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.