MMsINC Database Search


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MMsINC code: MMs00627179

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O=C(N)c1ccc(NC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H15N3O4/c1-10(11-4-8-14(9-5-11)19(22)23)16(21)18-13-6-2-12(3-7-13)15(17)20/h2-10H,1H3,(H2,17,20)(H,18,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1163 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.66046	SlogP: 2.4359	Reactive groups: 0

Topological Properties
Globularity: 0.0604144	Sterimol/B1: 2.21212	Sterimol/B2: 2.2153	Sterimol/B3: 4.9449
Sterimol/B4: 7.21206	Sterimol/L: 17.0465

Surface and Volume Properties
Accessible surface: 542.784	Positive charged surface: 273.798	Negative charged surface: 268.986	Volume: 280.625
Hydrophobic surface: 308.12	Hydrophilic surface: 234.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.