MMsINC Database Search


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MMsINC code: MMs01694015

Type: Neutral
Formula: C₁₉H₁₄N₄O₂

SMILES:

O=C1N(c2c(N=C1)cccc2)CC(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C19H14N4O2/c24-18(22-15-8-3-7-14-13(15)5-4-10-20-14)12-23-17-9-2-1-6-16(17)21-11-19(23)25/h1-11H,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.169 kcal/mol

Physical Properties
Molecular Weight: 330.347 g/mol	logS: -4.37163	SlogP: 2.9224	Reactive groups: 0

Topological Properties
Globularity: 0.117645	Sterimol/B1: 2.44939	Sterimol/B2: 2.76925	Sterimol/B3: 5.43278
Sterimol/B4: 6.728	Sterimol/L: 15.5385

Surface and Volume Properties
Accessible surface: 552.339	Positive charged surface: 329.788	Negative charged surface: 217.363	Volume: 305.75
Hydrophobic surface: 423.594	Hydrophilic surface: 128.745

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

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Ions/Tautomers related molecules: no related molecules available.