MMsINC Database Search


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MMsINC code: MMs03110024

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)-c1nc(NCc2ccccc2OC)ccn1

InChI:

InChI=1/C19H17N3O3/c1-23-15-5-3-2-4-14(15)11-21-18-8-9-20-19(22-18)13-6-7-16-17(10-13)25-12-24-16/h2-10H,11-12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.559 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.8545	SlogP: 3.7594	Reactive groups: 0

Topological Properties
Globularity: 0.0778594	Sterimol/B1: 2.43289	Sterimol/B2: 2.8251	Sterimol/B3: 7.02148
Sterimol/B4: 7.02632	Sterimol/L: 18.5294

Surface and Volume Properties
Accessible surface: 603.572	Positive charged surface: 421.469	Negative charged surface: 177.102	Volume: 316.5
Hydrophobic surface: 494.582	Hydrophilic surface: 108.99

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.