MMsINC Database Search


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MMsINC code: MMs02082256

Type: Neutral
Formula: C₁₆H₁₇N₇

SMILES:

[nH]1c2c(cc(cc2)CNc2ncnc3n(nnc23)CC)cc1C

InChI:

InChI=1/C16H17N7/c1-3-23-16-14(21-22-23)15(18-9-19-16)17-8-11-4-5-13-12(7-11)6-10(2)20-13/h4-7,9,20H,3,8H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1271 kcal/mol

Physical Properties
Molecular Weight: 307.361 g/mol	logS: -3.52415	SlogP: 3.17582	Reactive groups: 0

Topological Properties
Globularity: 0.0557453	Sterimol/B1: 3.08649	Sterimol/B2: 3.3778	Sterimol/B3: 4.57458
Sterimol/B4: 5.46972	Sterimol/L: 19.1314

Surface and Volume Properties
Accessible surface: 576.564	Positive charged surface: 383.753	Negative charged surface: 187.607	Volume: 295
Hydrophobic surface: 393.12	Hydrophilic surface: 183.444

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.