MMsINC Database Search


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MMsINC code: MMs03218567

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

OC1CC(n2c3ncnc(N)c3nc2)CC1CO

InChI:

InChI=1/C11H15N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)8(18)2-7/h4-8,17-18H,1-3H2,(H2,12,13,14)/t6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5951 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.62172	SlogP: -0.1917	Reactive groups: 0

Topological Properties
Globularity: 0.103673	Sterimol/B1: 2.41099	Sterimol/B2: 2.56358	Sterimol/B3: 4.47435
Sterimol/B4: 5.21157	Sterimol/L: 14.7406

Surface and Volume Properties
Accessible surface: 458.664	Positive charged surface: 363.309	Negative charged surface: 95.3553	Volume: 225.5
Hydrophobic surface: 206.918	Hydrophilic surface: 251.746

Pharmacophoric Properties
Hydrogen bond donors: 3	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.