MMsINC Database Search


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MMsINC code: MMs02200915

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=N\c1ccc(cc1)CCCC

InChI:

InChI=1/C17H18N2O3/c1-2-3-5-13-8-10-15(11-9-13)18-12-14-6-4-7-16(17(14)20)19(21)22/h4,6-12,20H,2-3,5H2,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1723 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -5.75748	SlogP: 4.39357	Reactive groups: 0

Topological Properties
Globularity: 0.0313255	Sterimol/B1: 2.4867	Sterimol/B2: 4.14703	Sterimol/B3: 4.55985
Sterimol/B4: 5.03763	Sterimol/L: 18.8162

Surface and Volume Properties
Accessible surface: 570.085	Positive charged surface: 331.027	Negative charged surface: 239.057	Volume: 292.25
Hydrophobic surface: 428.606	Hydrophilic surface: 141.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.