MMsINC Database Search


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MMsINC code: MMs03470889

Type: Neutral
Formula: C₁₀H₁₄N₆O₂

SMILES:

OC1CC(n2c3nc(nc(N)c3nc2)N)C1CO

InChI:

InChI=1/C10H14N6O2/c11-8-7-9(15-10(12)14-8)16(3-13-7)5-1-6(18)4(5)2-17/h3-6,17-18H,1-2H2,(H4,11,12,14,15)/t4-,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5724 kcal/mol

Physical Properties
Molecular Weight: 250.262 g/mol	logS: -1.74257	SlogP: -0.9996	Reactive groups: 0

Topological Properties
Globularity: 0.126933	Sterimol/B1: 2.17998	Sterimol/B2: 3.69257	Sterimol/B3: 4.21195
Sterimol/B4: 6.48574	Sterimol/L: 12.9409

Surface and Volume Properties
Accessible surface: 462.651	Positive charged surface: 295.039	Negative charged surface: 92.7013	Volume: 218.375
Hydrophobic surface: 155.88	Hydrophilic surface: 306.771

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.