MMsINC Database Search


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MMsINC code: MMs03451262

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

OC(=O)c1ccccc1N(N=O)Cc1ccccc1

InChI:

InChI=1/C14H12N2O3/c17-14(18)12-8-4-5-9-13(12)16(15-19)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.425 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -3.35199	SlogP: 3.3392	Reactive groups: 0

Topological Properties
Globularity: 0.281239	Sterimol/B1: 3.20186	Sterimol/B2: 4.41945	Sterimol/B3: 4.84289
Sterimol/B4: 5.89475	Sterimol/L: 12.1436

Surface and Volume Properties
Accessible surface: 451.664	Positive charged surface: 239.468	Negative charged surface: 212.196	Volume: 237
Hydrophobic surface: 378.441	Hydrophilic surface: 73.223

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.