MMsINC Database Search


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

MMsINC code: MMs01393073

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O1CCOc2c1cc(cc2)-c1nn(cc1\C=N\NC)-c1ccccc1

InChI:

InChI=1/C19H18N4O2/c1-20-21-12-15-13-23(16-5-3-2-4-6-16)22-19(15)14-7-8-17-18(11-14)25-10-9-24-17/h2-8,11-13,20H,9-10H2,1H3/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.871 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -3.98174	SlogP: 2.8638	Reactive groups: 0

Topological Properties
Globularity: 0.033101	Sterimol/B1: 2.4868	Sterimol/B2: 2.90905	Sterimol/B3: 3.71734
Sterimol/B4: 9.20472	Sterimol/L: 16.9071

Surface and Volume Properties
Accessible surface: 597.048	Positive charged surface: 405.73	Negative charged surface: 191.318	Volume: 322.125
Hydrophobic surface: 500.574	Hydrophilic surface: 96.474

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.