MMsINC Database Search


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MMsINC code: MMs00602056

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

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

InChI:

InChI=1/C12H14N2O3/c1-9(2)13-12(15)8-5-10-3-6-11(7-4-10)14(16)17/h3-9H,1-2H3,(H,13,15)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1156 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -3.48148	SlogP: 2.1326	Reactive groups: 0

Topological Properties
Globularity: 0.0275758	Sterimol/B1: 2.45867	Sterimol/B2: 2.71538	Sterimol/B3: 4.03975
Sterimol/B4: 5.03491	Sterimol/L: 16.3398

Surface and Volume Properties
Accessible surface: 474.853	Positive charged surface: 241.123	Negative charged surface: 233.73	Volume: 224.25
Hydrophobic surface: 305.04	Hydrophilic surface: 169.813

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.