MMsINC Database Search


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MMsINC code: MMs02400659

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

OC1c2cc(NC(=O)C)c([N+](=O)[O-])cc2-c2c1cccc2

InChI:

InChI=1/C15H12N2O4/c1-8(18)16-13-6-12-11(7-14(13)17(20)21)9-4-2-3-5-10(9)15(12)19/h2-7,15,19H,1H3,(H,16,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8511 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -4.70436	SlogP: 2.7108	Reactive groups: 0

Topological Properties
Globularity: 0.0164858	Sterimol/B1: 2.40302	Sterimol/B2: 2.95309	Sterimol/B3: 3.57239
Sterimol/B4: 6.70703	Sterimol/L: 14.8865

Surface and Volume Properties
Accessible surface: 483.194	Positive charged surface: 238.26	Negative charged surface: 234.458	Volume: 250.75
Hydrophobic surface: 325.114	Hydrophilic surface: 158.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.