MMsINC Database Search


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MMsINC code: MMs00599372

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O=C(N(Cc1ccccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H14N2O3/c1-16(11-12-5-3-2-4-6-12)15(18)13-7-9-14(10-8-13)17(19)20/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5726 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.98315	SlogP: 3.1334	Reactive groups: 0

Topological Properties
Globularity: 0.0864633	Sterimol/B1: 2.33581	Sterimol/B2: 3.38298	Sterimol/B3: 4.06379
Sterimol/B4: 6.09004	Sterimol/L: 15.0285

Surface and Volume Properties
Accessible surface: 481.284	Positive charged surface: 251.958	Negative charged surface: 229.325	Volume: 253.625
Hydrophobic surface: 367.744	Hydrophilic surface: 113.54

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.