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MMsINC code: MMs01114711

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

O=C(NCC)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H12N2O3/c1-2-12-11(14)7-6-9-4-3-5-10(8-9)13(15)16/h3-8H,2H2,1H3,(H,12,14)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0533 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -3.15427	SlogP: 1.7441	Reactive groups: 0

Topological Properties
Globularity: 0.00742871	Sterimol/B1: 2.37474	Sterimol/B2: 2.376	Sterimol/B3: 3.95484
Sterimol/B4: 4.59968	Sterimol/L: 16.2798

Surface and Volume Properties
Accessible surface: 451.182	Positive charged surface: 230.893	Negative charged surface: 220.289	Volume: 207.875
Hydrophobic surface: 293.208	Hydrophilic surface: 157.974

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.