MMsINC Database Search


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

MMsINC code: MMs01031081

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)NCc2cccnc2)-c2cc(ccc12)C

InChI:

InChI=1/C19H18N4O2/c1-13-4-5-17-16(7-13)19-15(12-25-17)10-22-23(19)11-18(24)21-9-14-3-2-6-20-8-14/h2-8,10H,9,11-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5071 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -3.43914	SlogP: 3.26152	Reactive groups: 0

Topological Properties
Globularity: 0.0390542	Sterimol/B1: 2.35388	Sterimol/B2: 3.07231	Sterimol/B3: 3.43651
Sterimol/B4: 9.23402	Sterimol/L: 16.2275

Surface and Volume Properties
Accessible surface: 578.828	Positive charged surface: 403.326	Negative charged surface: 175.502	Volume: 319.625
Hydrophobic surface: 473.865	Hydrophilic surface: 104.963

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.