MMsINC Database Search


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MMsINC code: MMs01887040

Type: Neutral
Formula: C₁₆H₁₇N₇

SMILES:

n1c(cc(nc1-n1nc(cc1C)C)N\N=C\c1cccnc1)C

InChI:

InChI=1/C16H17N7/c1-11-8-15(21-18-10-14-5-4-6-17-9-14)20-16(19-11)23-13(3)7-12(2)22-23/h4-10H,1-3H3,(H,19,20,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6017 kcal/mol

Physical Properties
Molecular Weight: 307.361 g/mol	logS: -2.65871	SlogP: 2.42856	Reactive groups: 0

Topological Properties
Globularity: 0.00822402	Sterimol/B1: 2.43034	Sterimol/B2: 2.51178	Sterimol/B3: 2.51298
Sterimol/B4: 9.53491	Sterimol/L: 16.4709

Surface and Volume Properties
Accessible surface: 570.225	Positive charged surface: 388.78	Negative charged surface: 181.445	Volume: 301.875
Hydrophobic surface: 457.137	Hydrophilic surface: 113.088

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.