MMsINC Database Search


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MMsINC code: MMs02192161

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(n1nnc2c1cccc2)CCc1ccccc1

InChI:

InChI=1/C15H13N3O/c19-15(11-10-12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16-17-18/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3613 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.14927	SlogP: 2.70427	Reactive groups: 0

Topological Properties
Globularity: 0.0517369	Sterimol/B1: 3.59549	Sterimol/B2: 3.61716	Sterimol/B3: 3.61853
Sterimol/B4: 4.07108	Sterimol/L: 16.5969

Surface and Volume Properties
Accessible surface: 485.384	Positive charged surface: 247.919	Negative charged surface: 237.466	Volume: 243.875
Hydrophobic surface: 400.875	Hydrophilic surface: 84.509

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.