MMsINC Database Search


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MMsINC code: MMs00501341

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(Nc1cccnc1)C1CC1c1ccccc1

InChI:

InChI=1/C15H14N2O/c18-15(17-12-7-4-8-16-10-12)14-9-13(14)11-5-2-1-3-6-11/h1-8,10,13-14H,9H2,(H,17,18)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5065 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.13985	SlogP: 2.8238	Reactive groups: 0

Topological Properties
Globularity: 0.11947	Sterimol/B1: 2.52858	Sterimol/B2: 3.30451	Sterimol/B3: 3.88745
Sterimol/B4: 7.51959	Sterimol/L: 12.3676

Surface and Volume Properties
Accessible surface: 465.578	Positive charged surface: 312.79	Negative charged surface: 152.787	Volume: 239.375
Hydrophobic surface: 405.427	Hydrophilic surface: 60.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.