MMsINC Database Search


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MMsINC code: MMs03453151

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C(NCc1ncccc1)c1ccc(nc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C19H17N5O2/c25-18(23-12-15-5-1-3-9-20-15)14-7-8-17(22-11-14)19(26)24-13-16-6-2-4-10-21-16/h1-11H,12-13H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3796 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -1.89728	SlogP: 2.2644	Reactive groups: 0

Topological Properties
Globularity: 0.041799	Sterimol/B1: 2.77524	Sterimol/B2: 3.1631	Sterimol/B3: 4.81042
Sterimol/B4: 8.2664	Sterimol/L: 16.7435

Surface and Volume Properties
Accessible surface: 649.099	Positive charged surface: 425.294	Negative charged surface: 223.804	Volume: 329
Hydrophobic surface: 505.181	Hydrophilic surface: 143.918

Pharmacophoric Properties
Hydrogen bond donors: 2	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.