MMsINC Database Search


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MMsINC code: MMs03372747

Type: Neutral
Formula: C₁₂H₁₃N₇

SMILES:

n12ncnc1NC(=CC2N\N=C\c1cccnc1)C

InChI:

InChI=1/C12H13N7/c1-9-5-11(19-12(17-9)14-8-16-19)18-15-7-10-3-2-4-13-6-10/h2-8,11,18H,1H3,(H,14,16,17)/b15-7+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5647 kcal/mol

Physical Properties
Molecular Weight: 255.285 g/mol	logS: -1.21826	SlogP: 1.2202	Reactive groups: 0

Topological Properties
Globularity: 0.0630022	Sterimol/B1: 2.10053	Sterimol/B2: 3.1961	Sterimol/B3: 3.61115
Sterimol/B4: 8.34303	Sterimol/L: 14.5463

Surface and Volume Properties
Accessible surface: 501.746	Positive charged surface: 364.108	Negative charged surface: 137.638	Volume: 240.25
Hydrophobic surface: 320.987	Hydrophilic surface: 180.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.