MMsINC Database Search


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MMsINC code: MMs02639034

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

o1c(nnc1-c1ccccc1)-c1cc(C(OCC)=O)c(nc1C)C

InChI:

InChI=1/C18H17N3O3/c1-4-23-18(22)15-10-14(11(2)19-12(15)3)17-21-20-16(24-17)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4969 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -6.11515	SlogP: 3.59214	Reactive groups: 0

Topological Properties
Globularity: 0.0101343	Sterimol/B1: 2.34453	Sterimol/B2: 2.45732	Sterimol/B3: 2.64277
Sterimol/B4: 10.7132	Sterimol/L: 15.7744

Surface and Volume Properties
Accessible surface: 589.892	Positive charged surface: 373.002	Negative charged surface: 216.89	Volume: 308
Hydrophobic surface: 481.787	Hydrophilic surface: 108.105

Pharmacophoric Properties
Hydrogen bond donors: 0	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.