MMsINC Database Search


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MMsINC code: MMs02144228

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=C1N(c2c3c1cccc3c(N)cc2)C(=O)C

InChI:

InChI=1/C13H10N2O2/c1-7(16)15-11-6-5-10(14)8-3-2-4-9(12(8)11)13(15)17/h2-6H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1025 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -3.59681	SlogP: 1.9287	Reactive groups: 0

Topological Properties
Globularity: 0.00777604	Sterimol/B1: 2.37479	Sterimol/B2: 2.37532	Sterimol/B3: 4.53036
Sterimol/B4: 5.30018	Sterimol/L: 12.1783

Surface and Volume Properties
Accessible surface: 398.775	Positive charged surface: 226.225	Negative charged surface: 162.714	Volume: 207.875
Hydrophobic surface: 275.753	Hydrophilic surface: 123.022

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.