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MMsINC code: MMs01242183

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O3/c22-18(20-14-6-4-7-15(11-14)21(23)24)10-3-5-13-12-19-17-9-2-1-8-16(13)17/h1-2,4,6-9,11-12,19H,3,5,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4614 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.58016	SlogP: 4.03747	Reactive groups: 0

Topological Properties
Globularity: 0.0742907	Sterimol/B1: 2.47685	Sterimol/B2: 3.28387	Sterimol/B3: 5.03528
Sterimol/B4: 6.95726	Sterimol/L: 18.4549

Surface and Volume Properties
Accessible surface: 591.145	Positive charged surface: 314.976	Negative charged surface: 271.199	Volume: 303.125
Hydrophobic surface: 419.11	Hydrophilic surface: 172.035

Pharmacophoric Properties
Hydrogen bond donors: 2	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.