MMsINC Database Search


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MMsINC code: MMs02708010

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1c2c(n(c1)CC(=O)N)cccc2

InChI:

InChI=1/C19H15N3O2/c20-18(23)11-22-10-12(13-5-2-4-8-17(13)22)9-15-14-6-1-3-7-16(14)21-19(15)24/h1-10H,11H2,(H2,20,23)(H,21,24)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5313 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.45515	SlogP: 2.8857	Reactive groups: 0

Topological Properties
Globularity: 0.060598	Sterimol/B1: 2.56299	Sterimol/B2: 2.89507	Sterimol/B3: 4.12779
Sterimol/B4: 8.41945	Sterimol/L: 15.4659

Surface and Volume Properties
Accessible surface: 548.506	Positive charged surface: 321.304	Negative charged surface: 222.357	Volume: 298.75
Hydrophobic surface: 382.148	Hydrophilic surface: 166.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.