MMsINC Database Search


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MMsINC code: MMs00121192

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(NCc1cccnc1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H16N2O/c21-18(20-13-14-5-4-10-19-12-14)11-16-8-3-7-15-6-1-2-9-17(15)16/h1-10,12H,11,13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.117 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.98012	SlogP: 3.36007	Reactive groups: 0

Topological Properties
Globularity: 0.0371635	Sterimol/B1: 2.65127	Sterimol/B2: 2.95905	Sterimol/B3: 3.43325
Sterimol/B4: 7.23003	Sterimol/L: 16.4472

Surface and Volume Properties
Accessible surface: 533.327	Positive charged surface: 333.743	Negative charged surface: 190.742	Volume: 279.125
Hydrophobic surface: 473.236	Hydrophilic surface: 60.091

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.