MMsINC Database Search


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MMsINC code: MMs02351042

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(C1c2c(NC1C)cccc2)c1ccncc1

InChI:

InChI=1/C15H14N2O/c1-10-14(12-4-2-3-5-13(12)17-10)15(18)11-6-8-16-9-7-11/h2-10,14,17H,1H3/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4061 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.40809	SlogP: 2.8621	Reactive groups: 0

Topological Properties
Globularity: 0.15916	Sterimol/B1: 2.26265	Sterimol/B2: 2.97901	Sterimol/B3: 4.66174
Sterimol/B4: 8.21751	Sterimol/L: 12.669

Surface and Volume Properties
Accessible surface: 455.592	Positive charged surface: 299.833	Negative charged surface: 155.759	Volume: 238
Hydrophobic surface: 368.343	Hydrophilic surface: 87.249

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.