MMsINC Database Search


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MMsINC code: MMs02986944

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O(C)c1cc(N(CCC#N)CCC#N)ccc1

InChI:

InChI=1/C13H15N3O/c1-17-13-6-2-5-12(11-13)16(9-3-7-14)10-4-8-15/h2,5-6,11H,3-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7168 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -1.88125	SlogP: 2.32897	Reactive groups: 0

Topological Properties
Globularity: 0.0753654	Sterimol/B1: 2.73567	Sterimol/B2: 3.30795	Sterimol/B3: 5.46209
Sterimol/B4: 6.42938	Sterimol/L: 13.6897

Surface and Volume Properties
Accessible surface: 480.705	Positive charged surface: 318.69	Negative charged surface: 162.015	Volume: 237.375
Hydrophobic surface: 298.46	Hydrophilic surface: 182.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.