MMsINC Database Search


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MMsINC code: MMs00381925

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(NN1Cc2c(C1)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0045 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.19418	SlogP: 2.88	Reactive groups: 0

Topological Properties
Globularity: 0.0692488	Sterimol/B1: 3.25789	Sterimol/B2: 3.57924	Sterimol/B3: 4.01104
Sterimol/B4: 4.34152	Sterimol/L: 15.7677

Surface and Volume Properties
Accessible surface: 476.642	Positive charged surface: 276.57	Negative charged surface: 200.071	Volume: 239.125
Hydrophobic surface: 421.509	Hydrophilic surface: 55.133

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.