MMsINC Database Search


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MMsINC code: MMs00482672

Type: Neutral
Formula: C₁₉H₁₇N₃O₅

SMILES:

O(C(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H17N3O5/c1-12(23)21-18(10-13-11-20-17-5-3-2-4-16(13)17)19(24)27-15-8-6-14(7-9-15)22(25)26/h2-9,11,18,20H,10H2,1H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.503 kcal/mol

Physical Properties
Molecular Weight: 367.361 g/mol	logS: -4.82047	SlogP: 2.72887	Reactive groups: 0

Topological Properties
Globularity: 0.0522991	Sterimol/B1: 2.09308	Sterimol/B2: 3.50957	Sterimol/B3: 3.61282
Sterimol/B4: 8.11814	Sterimol/L: 18.3945

Surface and Volume Properties
Accessible surface: 586.39	Positive charged surface: 301.262	Negative charged surface: 282.216	Volume: 329
Hydrophobic surface: 398.652	Hydrophilic surface: 187.738

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.