MMsINC Database Search


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MMsINC code: MMs00260960

Type: Neutral
Formula: C₁₀H₁₆N₆O₃

SMILES:

OC(Cn1c-2nc(nc-2c(nc1)N)NCCO)CO

InChI:

InChI=1/C10H16N6O3/c11-8-7-9(15-10(14-7)12-1-2-17)16(5-13-8)3-6(19)4-18/h5-6,17-19H,1-4,11H2,(H,12,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3335 kcal/mol

Physical Properties
Molecular Weight: 268.277 g/mol	logS: -1.18867	SlogP: -1.6161	Reactive groups: 0

Topological Properties
Globularity: 0.0436824	Sterimol/B1: 2.66748	Sterimol/B2: 3.28677	Sterimol/B3: 4.18879
Sterimol/B4: 6.99184	Sterimol/L: 14.0468

Surface and Volume Properties
Accessible surface: 505.454	Positive charged surface: 393.653	Negative charged surface: 111.801	Volume: 239.75
Hydrophobic surface: 235.526	Hydrophilic surface: 269.928

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.