MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01462722

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O=C(NNC(=C)c1cc(NC(=O)C)ccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18N4O2/c1-12(14-6-5-7-15(10-14)21-13(2)24)22-23-19(25)17-11-20-18-9-4-3-8-16(17)18/h3-11,20,22H,1H2,2H3,(H,21,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.156 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.05733	SlogP: 3.0316	Reactive groups: 1

Topological Properties
Globularity: 0.00379119	Sterimol/B1: 2.36376	Sterimol/B2: 2.74689	Sterimol/B3: 3.45798
Sterimol/B4: 5.71565	Sterimol/L: 21.0712

Surface and Volume Properties
Accessible surface: 608.941	Positive charged surface: 319.02	Negative charged surface: 283.833	Volume: 323.75
Hydrophobic surface: 423.953	Hydrophilic surface: 184.988

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.