MMsINC Database Search


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MMsINC code: MMs02688952

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O(C)c1cc(OC)ccc1\C=N\NC(=O)c1n2c(nc1C)C=CC=C2

InChI:

InChI=1/C18H18N4O3/c1-12-17(22-9-5-4-6-16(22)20-12)18(23)21-19-11-13-7-8-14(24-2)10-15(13)25-3/h4-11H,1-3H3,(H,21,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.938 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -3.33606	SlogP: 2.47012	Reactive groups: 0

Topological Properties
Globularity: 0.0811188	Sterimol/B1: 2.37287	Sterimol/B2: 2.43034	Sterimol/B3: 6.15781
Sterimol/B4: 7.14058	Sterimol/L: 19.0787

Surface and Volume Properties
Accessible surface: 617.411	Positive charged surface: 423.55	Negative charged surface: 193.861	Volume: 321
Hydrophobic surface: 523.3	Hydrophilic surface: 94.111

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.