MMsINC Database Search


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MMsINC code: MMs03378609

Type: Neutral
Formula: C₁₁H₁₃N₃O₄

SMILES:

O1C(CO)C(CC1N1C=C(C)C(=O)NC1=O)C#N

InChI:

InChI=1/C11H13N3O4/c1-6-4-14(11(17)13-10(6)16)9-2-7(3-12)8(5-15)18-9/h4,7-9,15H,2,5H2,1H3,(H,13,16,17)/t7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2694 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -0.6293	SlogP: -0.310916	Reactive groups: 0

Topological Properties
Globularity: 0.101709	Sterimol/B1: 2.81614	Sterimol/B2: 4.01695	Sterimol/B3: 4.56199
Sterimol/B4: 4.73805	Sterimol/L: 12.8602

Surface and Volume Properties
Accessible surface: 450.166	Positive charged surface: 275.382	Negative charged surface: 174.784	Volume: 222.25
Hydrophobic surface: 215.864	Hydrophilic surface: 234.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.