MMsINC Database Search


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MMsINC code: MMs02611564

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O=C1N2C(=NC3=C1CN(CC3)C(=O)Nc1ccccc1)C=CC=C2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7703 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -3.86481	SlogP: 2.8926	Reactive groups: 0

Topological Properties
Globularity: 0.0418311	Sterimol/B1: 2.14124	Sterimol/B2: 2.91891	Sterimol/B3: 3.84117
Sterimol/B4: 7.87353	Sterimol/L: 17.7016

Surface and Volume Properties
Accessible surface: 578.938	Positive charged surface: 357.531	Negative charged surface: 221.406	Volume: 314.875
Hydrophobic surface: 498.943	Hydrophilic surface: 79.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.