MMsINC Database Search


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MMsINC code: MMs00631061

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NC(NCCc1c2c([nH]c1)cccc2)=N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8251 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.12995	SlogP: 2.67334	Reactive groups: 0

Topological Properties
Globularity: 0.0497653	Sterimol/B1: 3.63585	Sterimol/B2: 4.29036	Sterimol/B3: 4.29455
Sterimol/B4: 4.50992	Sterimol/L: 20.8574

Surface and Volume Properties
Accessible surface: 624.685	Positive charged surface: 403.035	Negative charged surface: 217.071	Volume: 329
Hydrophobic surface: 463.246	Hydrophilic surface: 161.439

Pharmacophoric Properties
Hydrogen bond donors: 4	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.