MMsINC Database Search


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MMsINC code: MMs02093371

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O(c1cc(ccc1)C(=O)C)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3955 kcal/mol

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

Topological Properties
Globularity: 0.0762869	Sterimol/B1: 2.61171	Sterimol/B2: 3.00651	Sterimol/B3: 3.46772
Sterimol/B4: 6.03668	Sterimol/L: 13.1965

Surface and Volume Properties
Accessible surface: 424.495	Positive charged surface: 270.133	Negative charged surface: 154.363	Volume: 203.375
Hydrophobic surface: 351.594	Hydrophilic surface: 72.901

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.