MMsINC Database Search


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MMsINC code: MMs03206322

Type: Neutral
Formula: C₁₆H₁₃N₇

SMILES:

n1ccccc1\C=N\Nc1nc2n(c3c(c2nn1)cccc3)C

InChI:

InChI=1/C16H13N7/c1-23-13-8-3-2-7-12(13)14-15(23)19-16(22-20-14)21-18-10-11-6-4-5-9-17-11/h2-10H,1H3,(H,19,21,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.787 kcal/mol

Physical Properties
Molecular Weight: 303.329 g/mol	logS: -4.163	SlogP: 2.7167	Reactive groups: 0

Topological Properties
Globularity: 0.00184185	Sterimol/B1: 2.06252	Sterimol/B2: 2.1063	Sterimol/B3: 2.51273
Sterimol/B4: 7.34438	Sterimol/L: 18.7377

Surface and Volume Properties
Accessible surface: 566.525	Positive charged surface: 361.849	Negative charged surface: 199.116	Volume: 283.5
Hydrophobic surface: 427.827	Hydrophilic surface: 138.698

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.