MMsINC Database Search


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MMsINC code: MMs03087006

Type: Tautomer
Formula: C₁₇H₁₂N₂O₃

SMILES:

Oc1c2nc(ccc2ccc1)\C=C/c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H12N2O3/c20-16-6-2-4-13-8-10-14(18-17(13)16)9-7-12-3-1-5-15(11-12)19(21)22/h1-11,20H/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.427 kcal/mol

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

Topological Properties
Globularity: 0.152188	Sterimol/B1: 2.94905	Sterimol/B2: 3.92598	Sterimol/B3: 4.002
Sterimol/B4: 7.23124	Sterimol/L: 13.2632

Surface and Volume Properties
Accessible surface: 493.909	Positive charged surface: 243.581	Negative charged surface: 246.986	Volume: 266.5
Hydrophobic surface: 358.678	Hydrophilic surface: 135.231

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

search links for this molecule:

Parent related molecule:

MMs03087005
PUBCHEM-ZINC04009096