MMsINC Database Search


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MMsINC code: MMs03082143

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

N(=Nc1c2c(ccc1N)cccc2)c1ccccc1C

InChI:

InChI=1/C17H15N3/c1-12-6-2-5-9-16(12)19-20-17-14-8-4-3-7-13(14)10-11-15(17)18/h2-11H,18H2,1H3/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.02 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -5.03691	SlogP: 5.14582	Reactive groups: 0

Topological Properties
Globularity: 0.191617	Sterimol/B1: 2.93026	Sterimol/B2: 3.47374	Sterimol/B3: 4.53376
Sterimol/B4: 5.4577	Sterimol/L: 13.5088

Surface and Volume Properties
Accessible surface: 461.698	Positive charged surface: 259.648	Negative charged surface: 196.208	Volume: 260.875
Hydrophobic surface: 429.067	Hydrophilic surface: 32.631

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.