MMsINC Database Search


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MMsINC code: MMs01205078

Type: Neutral
Formula: C₁₉H₁₈N₄O₄

SMILES:

o1nc(nc1CCN(Cc1ccccc1)C(=O)C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H18N4O4/c1-14(24)22(13-15-6-3-2-4-7-15)11-10-18-20-19(21-27-18)16-8-5-9-17(12-16)23(25)26/h2-9,12H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2172 kcal/mol

Physical Properties
Molecular Weight: 366.377 g/mol	logS: -5.85083	SlogP: 3.50237	Reactive groups: 0

Topological Properties
Globularity: 0.061148	Sterimol/B1: 2.20067	Sterimol/B2: 2.9173	Sterimol/B3: 4.68557
Sterimol/B4: 8.14695	Sterimol/L: 19.0656

Surface and Volume Properties
Accessible surface: 634.428	Positive charged surface: 317.151	Negative charged surface: 317.276	Volume: 337.75
Hydrophobic surface: 467.698	Hydrophilic surface: 166.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.