MMsINC Database Search


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MMsINC code: MMs02630985

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1ncc(cc1)C

InChI:

InChI=1/C15H13N3/c1-11-6-7-15(17-8-11)18-10-12-9-16-14-5-3-2-4-13(12)14/h2-10,16H,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8662 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -2.81311	SlogP: 3.62192	Reactive groups: 0

Topological Properties
Globularity: 0.00330368	Sterimol/B1: 2.10951	Sterimol/B2: 2.5125	Sterimol/B3: 4.61533
Sterimol/B4: 4.92274	Sterimol/L: 15.4446

Surface and Volume Properties
Accessible surface: 480.913	Positive charged surface: 290.45	Negative charged surface: 184.535	Volume: 239.125
Hydrophobic surface: 395.441	Hydrophilic surface: 85.472

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.