MMsINC Database Search


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MMsINC code: MMs03302701

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\N=C\c1ccc(cc1)C

InChI:

InChI=1/C14H12N2O3/c1-10-2-4-11(5-3-10)9-15-13-8-12(16(18)19)6-7-14(13)17/h2-9,17H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9439 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -4.21182	SlogP: 3.35942	Reactive groups: 0

Topological Properties
Globularity: 0.0239585	Sterimol/B1: 2.52305	Sterimol/B2: 2.92649	Sterimol/B3: 4.60811
Sterimol/B4: 4.92987	Sterimol/L: 15.5169

Surface and Volume Properties
Accessible surface: 491.877	Positive charged surface: 250.382	Negative charged surface: 241.495	Volume: 238.25
Hydrophobic surface: 346.868	Hydrophilic surface: 145.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.