MMsINC Database Search


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MMsINC code: MMs01993512

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O(C(=O)c1ccc(cc1)C#N)CCNC(=O)c1cccnc1

InChI:

InChI=1/C16H13N3O3/c17-10-12-3-5-13(6-4-12)16(21)22-9-8-19-15(20)14-2-1-7-18-11-14/h1-7,11H,8-9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4015 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -2.79987	SlogP: 1.54008	Reactive groups: 0

Topological Properties
Globularity: 0.0544757	Sterimol/B1: 3.13186	Sterimol/B2: 3.34221	Sterimol/B3: 3.72588
Sterimol/B4: 6.83889	Sterimol/L: 16.6179

Surface and Volume Properties
Accessible surface: 561.193	Positive charged surface: 344.346	Negative charged surface: 216.847	Volume: 276.125
Hydrophobic surface: 391.162	Hydrophilic surface: 170.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.