MMsINC Database Search


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MMsINC code: MMs01461941

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)C1=NN(C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H17N3O3/c1-3-24-15-11-7-6-10-14(15)19-17(22)16-12-8-4-5-9-13(12)18(23)21(2)20-16/h4-11H,3H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.864 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.45948	SlogP: 2.5137	Reactive groups: 0

Topological Properties
Globularity: 0.0316009	Sterimol/B1: 2.36566	Sterimol/B2: 2.82987	Sterimol/B3: 3.73356
Sterimol/B4: 8.49944	Sterimol/L: 15.07

Surface and Volume Properties
Accessible surface: 589.151	Positive charged surface: 387.622	Negative charged surface: 201.529	Volume: 304.5
Hydrophobic surface: 478.957	Hydrophilic surface: 110.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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.