MMsINC Database Search


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MMsINC code: MMs00541019

Type: Neutral
Formula: C₁₉H₁₆FN₅O₂

SMILES:

Fc1cc(ccc1)C(=O)NCC(=O)N\N=C\c1c[nH]nc1-c1ccccc1

InChI:

InChI=1/C19H16FN5O2/c20-16-8-4-7-14(9-16)19(27)21-12-17(26)24-22-10-15-11-23-25-18(15)13-5-2-1-3-6-13/h1-11H,12H2,(H,21,27)(H,23,25)(H,24,26)/b22-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.883 kcal/mol

Physical Properties
Molecular Weight: 365.368 g/mol	logS: -4.83692	SlogP: 2.0959	Reactive groups: 0

Topological Properties
Globularity: 0.0163342	Sterimol/B1: 2.58066	Sterimol/B2: 2.94576	Sterimol/B3: 3.16408
Sterimol/B4: 7.66176	Sterimol/L: 18.8733

Surface and Volume Properties
Accessible surface: 625.198	Positive charged surface: 358.6	Negative charged surface: 266.598	Volume: 332.625
Hydrophobic surface: 430.158	Hydrophilic surface: 195.04

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.