MMsINC Database Search


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MMsINC code: MMs01337928

Type: Neutral
Formula: C₁₈H₁₅N₃O₅

SMILES:

O1CCC2(NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c2c1cccc2

InChI:

InChI=1/C18H15N3O5/c22-16-18(9-10-26-15-4-2-1-3-14(15)18)19-17(23)20(16)11-12-5-7-13(8-6-12)21(24)25/h1-8H,9-11H2,(H,19,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3381 kcal/mol

Physical Properties
Molecular Weight: 353.334 g/mol	logS: -4.76151	SlogP: 2.9025	Reactive groups: 0

Topological Properties
Globularity: 0.100723	Sterimol/B1: 2.54513	Sterimol/B2: 3.46758	Sterimol/B3: 4.78324
Sterimol/B4: 7.07636	Sterimol/L: 16.7122

Surface and Volume Properties
Accessible surface: 550.509	Positive charged surface: 287.328	Negative charged surface: 263.181	Volume: 305.75
Hydrophobic surface: 376.773	Hydrophilic surface: 173.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.