MMsINC Database Search


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MMsINC code: MMs01178039

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(N(Cc1ccccc1)Cc1cccnc1)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.706 kcal/mol

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

Topological Properties
Globularity: 0.130525	Sterimol/B1: 2.81349	Sterimol/B2: 4.44035	Sterimol/B3: 6.63049
Sterimol/B4: 6.95584	Sterimol/L: 12.92

Surface and Volume Properties
Accessible surface: 529.123	Positive charged surface: 345.064	Negative charged surface: 184.06	Volume: 300.625
Hydrophobic surface: 460.235	Hydrophilic surface: 68.888

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.