MMsINC Database Search


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MMsINC code: MMs02828509

Type: Neutral
Formula: C₁₂H₁₈N₆O

SMILES:

OCC1CC(CC1)Cn1c2nc(nc(N)c2nc1)N

InChI:

InChI=1/C12H18N6O/c13-10-9-11(17-12(14)16-10)18(6-15-9)4-7-1-2-8(3-7)5-19/h6-8,19H,1-5H2,(H4,13,14,16,17)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1687 kcal/mol

Physical Properties
Molecular Weight: 262.317 g/mol	logS: -2.42498	SlogP: 0.6657	Reactive groups: 0

Topological Properties
Globularity: 0.0670198	Sterimol/B1: 2.28901	Sterimol/B2: 2.69586	Sterimol/B3: 4.18554
Sterimol/B4: 7.00212	Sterimol/L: 15.4615

Surface and Volume Properties
Accessible surface: 493.326	Positive charged surface: 403.863	Negative charged surface: 89.4629	Volume: 249.5
Hydrophobic surface: 241.126	Hydrophilic surface: 252.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.