MMsINC Database Search


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MMsINC code: MMs03346557

Type: Neutral
Formula: C₁₈H₁₅N₇

SMILES:

n1cnc2n(ncc2c1N\N=C\c1cccnc1)Cc1ccccc1

InChI:

InChI=1/C18H15N7/c1-2-5-14(6-3-1)12-25-18-16(11-23-25)17(20-13-21-18)24-22-10-15-7-4-8-19-9-15/h1-11,13H,12H2,(H,20,21,24)/b22-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2677 kcal/mol

Physical Properties
Molecular Weight: 329.367 g/mol	logS: -3.67202	SlogP: 2.982	Reactive groups: 0

Topological Properties
Globularity: 0.0525126	Sterimol/B1: 2.36643	Sterimol/B2: 3.54882	Sterimol/B3: 5.21944
Sterimol/B4: 5.69953	Sterimol/L: 18.525

Surface and Volume Properties
Accessible surface: 605.684	Positive charged surface: 424.219	Negative charged surface: 176.104	Volume: 314.75
Hydrophobic surface: 465.835	Hydrophilic surface: 139.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.