MMsINC Database Search


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MMsINC code: MMs02087717

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

OC(CNC(CC(=O)Nc1ccccc1C#N)C(O)=O)C

InChI:

InChI=1/C14H17N3O4/c1-9(18)8-16-12(14(20)21)6-13(19)17-11-5-3-2-4-10(11)7-15/h2-5,9,12,16,18H,6,8H2,1H3,(H,17,19)(H,20,21)/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4327 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.70727	SlogP: 0.310484	Reactive groups: 0

Topological Properties
Globularity: 0.0341057	Sterimol/B1: 2.34689	Sterimol/B2: 2.55368	Sterimol/B3: 3.21113
Sterimol/B4: 8.31299	Sterimol/L: 14.601

Surface and Volume Properties
Accessible surface: 532.412	Positive charged surface: 323.604	Negative charged surface: 208.808	Volume: 271.25
Hydrophobic surface: 279.368	Hydrophilic surface: 253.044

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.