MMsINC Database Search


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MMsINC code: MMs01786280

Type: Neutral
Formula: C₁₀H₁₆N₆O₂

SMILES:

OCCCn1c-2nc(nc-2c(nc1)N)NCCO

InChI:

InChI=1/C10H16N6O2/c11-8-7-9(15-10(14-7)12-2-5-18)16(6-13-8)3-1-4-17/h6,17-18H,1-5,11H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6648 kcal/mol

Physical Properties
Molecular Weight: 252.278 g/mol	logS: -1.59298	SlogP: -0.5869	Reactive groups: 0

Topological Properties
Globularity: 0.0434482	Sterimol/B1: 2.67956	Sterimol/B2: 3.29513	Sterimol/B3: 4.16053
Sterimol/B4: 6.89259	Sterimol/L: 14.0292

Surface and Volume Properties
Accessible surface: 500.973	Positive charged surface: 399.144	Negative charged surface: 101.829	Volume: 232.75
Hydrophobic surface: 265.468	Hydrophilic surface: 235.505

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.