MMsINC Database Search


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MMsINC code: MMs03187760

Type: Neutral
Formula: C₂₂H₁₅N₃O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1c2nccc(c2ccc1)-c1ccccc1

InChI:

InChI=1/C22H15N3O3/c26-21-10-9-17(25(27)28)13-16(21)14-24-20-8-4-7-19-18(11-12-23-22(19)20)15-5-2-1-3-6-15/h1-14,26H/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.323 kcal/mol

Physical Properties
Molecular Weight: 369.38 g/mol	logS: -6.75282	SlogP: 5.2662	Reactive groups: 0

Topological Properties
Globularity: 0.0309708	Sterimol/B1: 3.10075	Sterimol/B2: 3.39225	Sterimol/B3: 3.81553
Sterimol/B4: 5.55232	Sterimol/L: 19.9781

Surface and Volume Properties
Accessible surface: 617.274	Positive charged surface: 330.39	Negative charged surface: 278.613	Volume: 341.875
Hydrophobic surface: 473.244	Hydrophilic surface: 144.03

Pharmacophoric Properties
Hydrogen bond donors: 1	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.