MMsINC Database Search


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MMsINC code: MMs00233524

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C22H17N3O3/c1-28-19-13-9-17(10-14-19)22-23-20(15-5-3-2-4-6-15)21(24-22)16-7-11-18(12-8-16)25(26)27/h2-14H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.797 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -8.30573	SlogP: 5.3275	Reactive groups: 0

Topological Properties
Globularity: 0.0268818	Sterimol/B1: 3.01972	Sterimol/B2: 3.09534	Sterimol/B3: 5.55793
Sterimol/B4: 7.59334	Sterimol/L: 18.2735

Surface and Volume Properties
Accessible surface: 637.05	Positive charged surface: 352.456	Negative charged surface: 284.594	Volume: 349.5
Hydrophobic surface: 521.811	Hydrophilic surface: 115.239

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.