MMsINC Database Search


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MMsINC code: MMs02886410

Type: Neutral
Formula: C₈H₅NO₃

SMILES:

O(C(=O)N=C=O)c1ccccc1

InChI:

InChI=1/C8H5NO3/c10-6-9-8(11)12-7-4-2-1-3-5-7/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0938 kcal/mol

Physical Properties
Molecular Weight: 163.132 g/mol	logS: -1.68779	SlogP: 1.5212	Reactive groups: 1

Topological Properties
Globularity: 0.0450977	Sterimol/B1: 2.42372	Sterimol/B2: 3.06125	Sterimol/B3: 3.55482
Sterimol/B4: 4.06366	Sterimol/L: 12.2132

Surface and Volume Properties
Accessible surface: 341.04	Positive charged surface: 169.068	Negative charged surface: 171.972	Volume: 143.875
Hydrophobic surface: 193.712	Hydrophilic surface: 147.328

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.