MMsINC Database Search


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MMsINC code: MMs01239845

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O(c1ccc(cc1)C(=O)C)c1ncccn1

InChI:

InChI=1/C12H10N2O2/c1-9(15)10-3-5-11(6-4-10)16-12-13-7-2-8-14-12/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8923 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.98446	SlogP: 2.4715	Reactive groups: 0

Topological Properties
Globularity: 0.0773907	Sterimol/B1: 2.69401	Sterimol/B2: 3.72589	Sterimol/B3: 3.8728
Sterimol/B4: 4.07848	Sterimol/L: 14.3567

Surface and Volume Properties
Accessible surface: 431.75	Positive charged surface: 272.2	Negative charged surface: 159.55	Volume: 202.875
Hydrophobic surface: 358.69	Hydrophilic surface: 73.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.