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MMsINC code: MMs01643574

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(C)c1ccc(cc1)CCNc1ccc([N+](=O)[O-])cc1C#N

InChI:

InChI=1/C16H15N3O3/c1-22-15-5-2-12(3-6-15)8-9-18-16-7-4-14(19(20)21)10-13(16)11-17/h2-7,10,18H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2226 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -4.20225	SlogP: 3.12965	Reactive groups: 0

Topological Properties
Globularity: 0.0487287	Sterimol/B1: 2.88746	Sterimol/B2: 3.67836	Sterimol/B3: 4.59288
Sterimol/B4: 6.78295	Sterimol/L: 18.1327

Surface and Volume Properties
Accessible surface: 554.477	Positive charged surface: 306.043	Negative charged surface: 248.434	Volume: 281
Hydrophobic surface: 379.873	Hydrophilic surface: 174.604

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.