MMsINC Database Search


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MMsINC code: MMs02278190

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

OC(=O)c1ccccc1Nc1ccncc1

InChI:

InChI=1/C12H10N2O2/c15-12(16)10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h1-8H,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0782 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -1.71646	SlogP: 2.5234	Reactive groups: 0

Topological Properties
Globularity: 0.19135	Sterimol/B1: 3.64413	Sterimol/B2: 3.87952	Sterimol/B3: 3.9646
Sterimol/B4: 5.71064	Sterimol/L: 12.2761

Surface and Volume Properties
Accessible surface: 405.806	Positive charged surface: 272.187	Negative charged surface: 133.619	Volume: 202.5
Hydrophobic surface: 293.715	Hydrophilic surface: 112.091

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02278191
NCID-ZINC01634128