MMsINC Database Search


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MMsINC code: MMs01178045

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(N(Cc1ccccc1)Cc1cccnc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.086 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -2.44454	SlogP: 3.852	Reactive groups: 0

Topological Properties
Globularity: 0.137174	Sterimol/B1: 2.8547	Sterimol/B2: 4.47995	Sterimol/B3: 5.46483
Sterimol/B4: 8.19844	Sterimol/L: 13.0653

Surface and Volume Properties
Accessible surface: 530.435	Positive charged surface: 331.309	Negative charged surface: 199.126	Volume: 303.25
Hydrophobic surface: 460.112	Hydrophilic surface: 70.323

Pharmacophoric Properties
Hydrogen bond donors: 0	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.