MMsINC Database Search


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MMsINC code: MMs00004589

Type: Neutral
Formula: C₉H₇NO₃

SMILES:

O(C(=O)c1cc(N=C=O)ccc1)C

InChI:

InChI=1/C9H7NO3/c1-13-9(12)7-3-2-4-8(5-7)10-6-11/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4318 kcal/mol

Physical Properties
Molecular Weight: 177.159 g/mol	logS: -1.69692	SlogP: 1.4405	Reactive groups: 1

Topological Properties
Globularity: 0.00919718	Sterimol/B1: 2.37468	Sterimol/B2: 2.37543	Sterimol/B3: 3.49291
Sterimol/B4: 4.31118	Sterimol/L: 13.3692

Surface and Volume Properties
Accessible surface: 365.194	Positive charged surface: 220.739	Negative charged surface: 144.455	Volume: 161.5
Hydrophobic surface: 233.821	Hydrophilic surface: 131.373

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.