MMsINC Database Search


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MMsINC code: MMs01886131

Type: Neutral
Formula: C₂₂H₁₅N₃O₄

SMILES:

Oc1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2cc([N+](=O)[O-])ccc2)ccc1

InChI:

InChI=1/C22H15N3O4/c26-18-8-4-6-16(14-18)24-21(23-20-10-2-1-9-19(20)22(24)27)12-11-15-5-3-7-17(13-15)25(28)29/h1-14,26H/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.699 kcal/mol

Physical Properties
Molecular Weight: 385.379 g/mol	logS: -6.61132	SlogP: 4.7042	Reactive groups: 0

Topological Properties
Globularity: 0.0549693	Sterimol/B1: 3.51853	Sterimol/B2: 3.75866	Sterimol/B3: 3.99336
Sterimol/B4: 9.65814	Sterimol/L: 16.9617

Surface and Volume Properties
Accessible surface: 629.306	Positive charged surface: 300.652	Negative charged surface: 328.654	Volume: 348.25
Hydrophobic surface: 455.656	Hydrophilic surface: 173.65

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.