MMsINC Database Search


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MMsINC code: MMs00730160

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

o1c2ncnc(N)c2c(c1-c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C19H15N3O2/c1-23-14-9-7-13(8-10-14)17-15(12-5-3-2-4-6-12)16-18(20)21-11-22-19(16)24-17/h2-11H,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6612 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -7.40165	SlogP: 4.1476	Reactive groups: 0

Topological Properties
Globularity: 0.0765412	Sterimol/B1: 3.52506	Sterimol/B2: 3.54143	Sterimol/B3: 5.11871
Sterimol/B4: 6.866	Sterimol/L: 15.1859

Surface and Volume Properties
Accessible surface: 546.861	Positive charged surface: 371.625	Negative charged surface: 170.385	Volume: 301.875
Hydrophobic surface: 390.587	Hydrophilic surface: 156.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.