MMsINC Database Search


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MMsINC code: MMs02609337

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1ccccc1-c1cn(nc1)C)c1ccccc1

InChI:

InChI=1/C17H15N3O/c1-20-12-14(11-18-20)15-9-5-6-10-16(15)19-17(21)13-7-3-2-4-8-13/h2-12H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6284 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.1113	SlogP: 3.6986	Reactive groups: 0

Topological Properties
Globularity: 0.0366011	Sterimol/B1: 2.37413	Sterimol/B2: 2.49529	Sterimol/B3: 3.38867
Sterimol/B4: 9.967	Sterimol/L: 13.5519

Surface and Volume Properties
Accessible surface: 519.115	Positive charged surface: 319.726	Negative charged surface: 199.39	Volume: 275.375
Hydrophobic surface: 455.339	Hydrophilic surface: 63.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.