MMsINC Database Search


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MMsINC code: MMs00624959

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(n1nnc2c1cccc2)Cc1ccc(cc1)C

InChI:

InChI=1/C15H13N3O/c1-11-6-8-12(9-7-11)10-15(19)18-14-5-3-2-4-13(14)16-17-18/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3375 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.74127	SlogP: 2.62259	Reactive groups: 0

Topological Properties
Globularity: 0.055246	Sterimol/B1: 3.43194	Sterimol/B2: 3.618	Sterimol/B3: 3.61811
Sterimol/B4: 5.13967	Sterimol/L: 15.9357

Surface and Volume Properties
Accessible surface: 485.187	Positive charged surface: 255.258	Negative charged surface: 229.93	Volume: 246.5
Hydrophobic surface: 407.351	Hydrophilic surface: 77.836

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.