MMsINC Database Search


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MMsINC code: MMs00709004

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

o1nc(nc1CCC(=O)Nc1ccc(NC(=O)C)cc1)-c1ccccc1

InChI:

InChI=1/C19H18N4O3/c1-13(24)20-15-7-9-16(10-8-15)21-17(25)11-12-18-22-19(23-26-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3792 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -5.30656	SlogP: 3.26627	Reactive groups: 0

Topological Properties
Globularity: 0.022375	Sterimol/B1: 3.19023	Sterimol/B2: 3.60944	Sterimol/B3: 3.74914
Sterimol/B4: 4.11458	Sterimol/L: 22.7503

Surface and Volume Properties
Accessible surface: 643.089	Positive charged surface: 383.257	Negative charged surface: 259.832	Volume: 328.25
Hydrophobic surface: 499.894	Hydrophilic surface: 143.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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.