MMsINC Database Search


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MMsINC code: MMs00485570

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H15N3O3/c22-18(12-5-7-13(8-6-12)21(23)24)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.209 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.60984	SlogP: 3.54097	Reactive groups: 0

Topological Properties
Globularity: 0.0787299	Sterimol/B1: 2.53101	Sterimol/B2: 3.2732	Sterimol/B3: 3.49685
Sterimol/B4: 8.51303	Sterimol/L: 14.9343

Surface and Volume Properties
Accessible surface: 538.464	Positive charged surface: 284.357	Negative charged surface: 248.445	Volume: 289.625
Hydrophobic surface: 394.738	Hydrophilic surface: 143.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.