MMsINC Database Search


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MMsINC code: MMs00751476

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

Oc1c(\C=N/N=C\c2c3c(ccc2O)cccc3)c(cnc1C)CO

InChI:

InChI=1/C19H17N3O3/c1-12-19(25)16(14(11-23)8-20-12)9-21-22-10-17-15-5-3-2-4-13(15)6-7-18(17)24/h2-10,23-25H,11H2,1H3/b21-9-,22-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.123 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.47315	SlogP: 3.16612	Reactive groups: 0

Topological Properties
Globularity: 0.140812	Sterimol/B1: 2.1026	Sterimol/B2: 3.23583	Sterimol/B3: 5.65994
Sterimol/B4: 8.17793	Sterimol/L: 14.8165

Surface and Volume Properties
Accessible surface: 579.005	Positive charged surface: 385.885	Negative charged surface: 181.813	Volume: 316.375
Hydrophobic surface: 433.402	Hydrophilic surface: 145.603

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.