MMsINC Database Search


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MMsINC code: MMs03470888

Type: Neutral
Formula: C₁₁H₁₆N₆O₂

SMILES:

OCC1C(CC1n1c2nc(nc(N)c2nc1)N)CO

InChI:

InChI=1/C11H16N6O2/c12-9-8-10(16-11(13)15-9)17(4-14-8)7-1-5(2-18)6(7)3-19/h4-7,18-19H,1-3H2,(H4,12,13,15,16)/t5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7491 kcal/mol

Physical Properties
Molecular Weight: 264.289 g/mol	logS: -1.8189	SlogP: -0.752	Reactive groups: 0

Topological Properties
Globularity: 0.106674	Sterimol/B1: 2.29573	Sterimol/B2: 3.6453	Sterimol/B3: 4.21652
Sterimol/B4: 6.1869	Sterimol/L: 14.0661

Surface and Volume Properties
Accessible surface: 488.095	Positive charged surface: 328.931	Negative charged surface: 90.9702	Volume: 238.25
Hydrophobic surface: 183.358	Hydrophilic surface: 304.737

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.