MMsINC Database Search


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MMsINC code: MMs01582250

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O(CCCNC(=O)\C(=C/c1ccncc1)\C#N)CC

InChI:

InChI=1/C14H17N3O2/c1-2-19-9-3-6-17-14(18)13(11-15)10-12-4-7-16-8-5-12/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5859 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -1.83727	SlogP: 1.53138	Reactive groups: 0

Topological Properties
Globularity: 0.0137653	Sterimol/B1: 2.50601	Sterimol/B2: 2.90007	Sterimol/B3: 3.23875
Sterimol/B4: 4.79535	Sterimol/L: 19.2982

Surface and Volume Properties
Accessible surface: 547.434	Positive charged surface: 390.918	Negative charged surface: 156.515	Volume: 261.25
Hydrophobic surface: 400.793	Hydrophilic surface: 146.641

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.