MMsINC Database Search


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MMsINC code: MMs01741237

Type: Neutral
Formula: C₁₆H₁₅N₇

SMILES:

[nH]1nc(C)c(Nc2ncnc3n(ncc23)-c2ccccc2)c1C

InChI:

InChI=1/C16H15N7/c1-10-14(11(2)22-21-10)20-15-13-8-19-23(16(13)18-9-17-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,21,22)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1918 kcal/mol

Physical Properties
Molecular Weight: 305.345 g/mol	logS: -4.04723	SlogP: 2.89904	Reactive groups: 0

Topological Properties
Globularity: 0.0822912	Sterimol/B1: 2.20683	Sterimol/B2: 2.68332	Sterimol/B3: 4.59309
Sterimol/B4: 6.53106	Sterimol/L: 16.5327

Surface and Volume Properties
Accessible surface: 552.004	Positive charged surface: 350.969	Negative charged surface: 196.415	Volume: 287.875
Hydrophobic surface: 422.66	Hydrophilic surface: 129.344

Pharmacophoric Properties
Hydrogen bond donors: 3	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.