MMsINC Database Search


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MMsINC code: MMs00043602

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O(c1ncccc1C(=O)N)c1ccccc1

InChI:

InChI=1/C12H10N2O2/c13-11(15)10-7-4-8-14-12(10)16-9-5-2-1-3-6-9/h1-8H,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6646 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.47283	SlogP: 1.9728	Reactive groups: 0

Topological Properties
Globularity: 0.0922318	Sterimol/B1: 3.42223	Sterimol/B2: 3.49399	Sterimol/B3: 4.21621
Sterimol/B4: 4.81062	Sterimol/L: 12.5761

Surface and Volume Properties
Accessible surface: 421.75	Positive charged surface: 264.479	Negative charged surface: 157.272	Volume: 203.625
Hydrophobic surface: 310.981	Hydrophilic surface: 110.769

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.