MMsINC Database Search


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MMsINC code: MMs02742398

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C(NC)Cc1nc2c(n1CC(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C19H20N4O2/c1-20-18(24)11-17-22-15-9-5-6-10-16(15)23(17)13-19(25)21-12-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9261 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.67848	SlogP: 2.17397	Reactive groups: 0

Topological Properties
Globularity: 0.0648239	Sterimol/B1: 2.25949	Sterimol/B2: 2.44098	Sterimol/B3: 4.50105
Sterimol/B4: 10.5964	Sterimol/L: 16.6446

Surface and Volume Properties
Accessible surface: 609.966	Positive charged surface: 403.485	Negative charged surface: 206.48	Volume: 329.875
Hydrophobic surface: 509.308	Hydrophilic surface: 100.658

Pharmacophoric Properties
Hydrogen bond donors: 2	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.