MMsINC Database Search


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MMsINC code: MMs00088047

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O=C(Nc1ccc(cc1)C)c1nc[nH]c1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H18N4O2/c1-12-3-7-14(8-4-12)22-18(24)16-17(21-11-20-16)19(25)23-15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,20,21)(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8473 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -5.18276	SlogP: 3.53114	Reactive groups: 0

Topological Properties
Globularity: 0.0254536	Sterimol/B1: 2.21866	Sterimol/B2: 2.69539	Sterimol/B3: 3.17628
Sterimol/B4: 10.2703	Sterimol/L: 17.3095

Surface and Volume Properties
Accessible surface: 610.251	Positive charged surface: 391.69	Negative charged surface: 218.561	Volume: 322
Hydrophobic surface: 505.898	Hydrophilic surface: 104.353

Pharmacophoric Properties
Hydrogen bond donors: 4	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.