MMsINC Database Search


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MMsINC code: MMs03452938

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C(Nc1nccc(c1)C)c1ccc(nc1)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C19H17N5O2/c1-12-5-7-20-16(9-12)23-18(25)14-3-4-15(22-11-14)19(26)24-17-10-13(2)6-8-21-17/h3-11H,1-2H3,(H,20,23,25)(H,21,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0235 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -3.27372	SlogP: 2.99304	Reactive groups: 0

Topological Properties
Globularity: 0.00264245	Sterimol/B1: 2.26798	Sterimol/B2: 2.32063	Sterimol/B3: 2.53231
Sterimol/B4: 7.44043	Sterimol/L: 20.3336

Surface and Volume Properties
Accessible surface: 630.358	Positive charged surface: 423.4	Negative charged surface: 206.958	Volume: 328
Hydrophobic surface: 498.82	Hydrophilic surface: 131.538

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.