MMsINC Database Search


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MMsINC code: MMs00689584

Type: Neutral
Formula: C₂₁H₁₅N₃O₅

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc1)cccc2

InChI:

InChI=1/C21H15N3O5/c25-20(13-28-17-10-8-16(9-11-17)24(26)27)22-15-5-3-4-14(12-15)21-23-18-6-1-2-7-19(18)29-21/h1-12H,13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.042 kcal/mol

Physical Properties
Molecular Weight: 389.367 g/mol	logS: -7.53759	SlogP: 4.4205	Reactive groups: 0

Topological Properties
Globularity: 0.0105193	Sterimol/B1: 2.55906	Sterimol/B2: 3.01597	Sterimol/B3: 3.3762
Sterimol/B4: 9.12837	Sterimol/L: 20.6379

Surface and Volume Properties
Accessible surface: 655.231	Positive charged surface: 336.842	Negative charged surface: 318.39	Volume: 345.375
Hydrophobic surface: 482.146	Hydrophilic surface: 173.085

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.