MMsINC Database Search


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MMsINC code: MMs00498886

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)c1cccnc1NCc1ccccc1

InChI:

InChI=1/C19H17N3O/c23-19(22-16-10-5-2-6-11-16)17-12-7-13-20-18(17)21-14-15-8-3-1-4-9-15/h1-13H,14H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2276 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -3.97235	SlogP: 4.2124	Reactive groups: 0

Topological Properties
Globularity: 0.0784404	Sterimol/B1: 2.52271	Sterimol/B2: 3.60701	Sterimol/B3: 3.65242
Sterimol/B4: 9.76174	Sterimol/L: 14.2008

Surface and Volume Properties
Accessible surface: 580.586	Positive charged surface: 354.466	Negative charged surface: 226.12	Volume: 303.375
Hydrophobic surface: 527.628	Hydrophilic surface: 52.958

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.