MMsINC Database Search


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MMsINC code: MMs01531950

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

Oc1c2nc(ccc2ccc1)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H12N2O3/c20-16-3-1-2-13-7-9-14(18-17(13)16)8-4-12-5-10-15(11-6-12)19(21)22/h1-11,20H/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1293 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -4.8019	SlogP: 4.019	Reactive groups: 0

Topological Properties
Globularity: 0.00108847	Sterimol/B1: 2.1277	Sterimol/B2: 2.19075	Sterimol/B3: 4.06796
Sterimol/B4: 4.97893	Sterimol/L: 17.6244

Surface and Volume Properties
Accessible surface: 528.623	Positive charged surface: 240.28	Negative charged surface: 282.808	Volume: 268.625
Hydrophobic surface: 381.589	Hydrophilic surface: 147.034

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.