MMsINC Database Search


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MMsINC code: MMs01593068

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

Oc1ccc(cc1)\C=C\c1nc2c(cc1)c([N+](=O)[O-])ccc2

InChI:

InChI=1/C17H12N2O3/c20-14-9-5-12(6-10-14)4-7-13-8-11-15-16(18-13)2-1-3-17(15)19(21)22/h1-11,20H/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4167 kcal/mol

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

Topological Properties
Globularity: 0.00239714	Sterimol/B1: 2.42666	Sterimol/B2: 2.45761	Sterimol/B3: 2.47371
Sterimol/B4: 6.40613	Sterimol/L: 17.4588

Surface and Volume Properties
Accessible surface: 519.55	Positive charged surface: 239.995	Negative charged surface: 274.148	Volume: 267.875
Hydrophobic surface: 373.611	Hydrophilic surface: 145.939

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.