MMsINC Database Search


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MMsINC code: MMs01223300

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O=C1N(Cc2ccc([N+](=O)[O-])cc2)C(=O)NC1CC(C)C

InChI:

InChI=1/C14H17N3O4/c1-9(2)7-12-13(18)16(14(19)15-12)8-10-3-5-11(6-4-10)17(20)21/h3-6,9,12H,7-8H2,1-2H3,(H,15,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5303 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -4.15204	SlogP: 2.3277	Reactive groups: 0

Topological Properties
Globularity: 0.0886539	Sterimol/B1: 2.56902	Sterimol/B2: 2.73597	Sterimol/B3: 4.54707
Sterimol/B4: 5.8086	Sterimol/L: 16.2032

Surface and Volume Properties
Accessible surface: 510.894	Positive charged surface: 278.066	Negative charged surface: 232.828	Volume: 266.25
Hydrophobic surface: 290.626	Hydrophilic surface: 220.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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.