MMsINC Database Search


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MMsINC code: MMs02301302

Type: Neutral
Formula: C₁₂H₂₁N₇O₂

SMILES:

OCCN(CCO)c1nc(nc2n(nnc12)CCCC)N

InChI:

InChI=1/C12H21N7O2/c1-2-3-4-19-11-9(16-17-19)10(14-12(13)15-11)18(5-7-20)6-8-21/h20-21H,2-8H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.188 kcal/mol

Physical Properties
Molecular Weight: 295.347 g/mol	logS: -1.91844	SlogP: -0.339	Reactive groups: 0

Topological Properties
Globularity: 0.111199	Sterimol/B1: 3.28221	Sterimol/B2: 3.98244	Sterimol/B3: 5.48278
Sterimol/B4: 5.56818	Sterimol/L: 16.1504

Surface and Volume Properties
Accessible surface: 545.121	Positive charged surface: 430.134	Negative charged surface: 114.988	Volume: 275.875
Hydrophobic surface: 286.674	Hydrophilic surface: 258.447

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.