MMsINC Database Search


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MMsINC code: MMs01245232

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1ccccc1N\N=C\C=C\c1ccccc1

InChI:

InChI=1/C14H13N3/c1-2-7-13(8-3-1)9-6-12-16-17-14-10-4-5-11-15-14/h1-12H,(H,15,17)/b9-6+,16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8255 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -2.56585	SlogP: 3.1927	Reactive groups: 0

Topological Properties
Globularity: 7.74475e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09845	Sterimol/B3: 3.34659
Sterimol/B4: 4.61521	Sterimol/L: 16.9204

Surface and Volume Properties
Accessible surface: 495.284	Positive charged surface: 291.777	Negative charged surface: 203.507	Volume: 233.75
Hydrophobic surface: 427.153	Hydrophilic surface: 68.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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.