MMsINC Database Search


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MMsINC code: MMs01671027

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(n1ccnc1)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H15N3O/c1-16(2)13-6-3-12(4-7-13)5-8-14(18)17-10-9-15-11-17/h3-11H,1-2H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3465 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.47155	SlogP: 2.3027	Reactive groups: 0

Topological Properties
Globularity: 0.00572072	Sterimol/B1: 2.37841	Sterimol/B2: 2.51337	Sterimol/B3: 3.78635
Sterimol/B4: 4.38148	Sterimol/L: 16.6807

Surface and Volume Properties
Accessible surface: 482.416	Positive charged surface: 331.597	Negative charged surface: 150.819	Volume: 245.125
Hydrophobic surface: 404.458	Hydrophilic surface: 77.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.