MMsINC Database Search


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MMsINC code: MMs02683209

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC(=O)N\N=C\c1c2ncccc2ccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H17N3O2/c1-14-7-9-17(10-8-14)24-13-18(23)22-21-12-16-5-2-4-15-6-3-11-20-19(15)16/h2-12H,13H2,1H3,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.798 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.67743	SlogP: 3.07232	Reactive groups: 0

Topological Properties
Globularity: 0.00271194	Sterimol/B1: 2.37662	Sterimol/B2: 2.51246	Sterimol/B3: 4.63378
Sterimol/B4: 5.43165	Sterimol/L: 19.7289

Surface and Volume Properties
Accessible surface: 609.482	Positive charged surface: 380.687	Negative charged surface: 223.759	Volume: 313.625
Hydrophobic surface: 509.201	Hydrophilic surface: 100.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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.