MMsINC Database Search


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MMsINC code: MMs00490042

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)c1ccccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8241 kcal/mol

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

Topological Properties
Globularity: 0.0405297	Sterimol/B1: 2.49293	Sterimol/B2: 3.42308	Sterimol/B3: 4.22607
Sterimol/B4: 5.56647	Sterimol/L: 16.1289

Surface and Volume Properties
Accessible surface: 530.869	Positive charged surface: 285.497	Negative charged surface: 239.908	Volume: 292.375
Hydrophobic surface: 405.28	Hydrophilic surface: 125.589

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.