MMsINC Database Search


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MMsINC code: MMs02967306

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O=C(NCC=C)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H12N2O3/c1-2-9-13-12(15)8-5-10-3-6-11(7-4-10)14(16)17/h2-8H,1,9H2,(H,13,15)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9395 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -3.32329	SlogP: 1.9102	Reactive groups: 0

Topological Properties
Globularity: 0.0116081	Sterimol/B1: 2.26869	Sterimol/B2: 3.19124	Sterimol/B3: 3.21798
Sterimol/B4: 4.75855	Sterimol/L: 17.0412

Surface and Volume Properties
Accessible surface: 468.192	Positive charged surface: 221.005	Negative charged surface: 247.187	Volume: 221
Hydrophobic surface: 272.167	Hydrophilic surface: 196.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.