MMsINC Database Search


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MMsINC code: MMs00788094

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

o1c2cc([N+](=O)[O-])ccc2nc1-c1cc(C)c(cc1)C

InChI:

InChI=1/C15H12N2O3/c1-9-3-4-11(7-10(9)2)15-16-13-6-5-12(17(18)19)8-14(13)20-15/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1289 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -6.43862	SlogP: 4.01984	Reactive groups: 0

Topological Properties
Globularity: 0.00589749	Sterimol/B1: 2.10259	Sterimol/B2: 2.51224	Sterimol/B3: 3.38812
Sterimol/B4: 5.09692	Sterimol/L: 16.3292

Surface and Volume Properties
Accessible surface: 494.84	Positive charged surface: 241.82	Negative charged surface: 253.02	Volume: 244.625
Hydrophobic surface: 372.929	Hydrophilic surface: 121.911

Pharmacophoric Properties
Hydrogen bond donors: 0	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.