MMsINC Database Search


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MMsINC code: MMs00406335

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O(C)c1ccc(-n2nnc(C(=O)Nc3cc(ccc3)C(=O)C)c2C)cc1

InChI:

InChI=1/C19H18N4O3/c1-12-18(19(25)20-15-6-4-5-14(11-15)13(2)24)21-22-23(12)16-7-9-17(26-3)10-8-16/h4-11H,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.843 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -3.858	SlogP: 3.03922	Reactive groups: 0

Topological Properties
Globularity: 0.0133066	Sterimol/B1: 2.54153	Sterimol/B2: 3.11943	Sterimol/B3: 3.38116
Sterimol/B4: 6.08342	Sterimol/L: 20.4131

Surface and Volume Properties
Accessible surface: 613.734	Positive charged surface: 353.854	Negative charged surface: 259.88	Volume: 330.75
Hydrophobic surface: 478.809	Hydrophilic surface: 134.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.