MMsINC Database Search


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MMsINC code: MMs02263135

Type: Neutral
Formula: C₁₀H₁₅N₇O

SMILES:

OCC1CC(n2nnc3c2nc(nc3N)N)CC1

InChI:

InChI=1/C10H15N7O/c11-8-7-9(14-10(12)13-8)17(16-15-7)6-2-1-5(3-6)4-18/h5-6,18H,1-4H2,(H4,11,12,13,14)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1895 kcal/mol

Physical Properties
Molecular Weight: 249.278 g/mol	logS: -1.70073	SlogP: -0.1853	Reactive groups: 0

Topological Properties
Globularity: 0.0806147	Sterimol/B1: 2.45018	Sterimol/B2: 4.34123	Sterimol/B3: 4.63693
Sterimol/B4: 4.70058	Sterimol/L: 14.3959

Surface and Volume Properties
Accessible surface: 466.877	Positive charged surface: 351.981	Negative charged surface: 114.896	Volume: 225.125
Hydrophobic surface: 191.319	Hydrophilic surface: 275.558

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.