MMsINC Database Search


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MMsINC code: MMs02817977

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

O1CC(n2c3ncnc(N)c3nc2)CCC1CO

InChI:

InChI=1/C11H15N5O2/c12-10-9-11(14-5-13-10)16(6-15-9)7-1-2-8(3-17)18-4-7/h5-8,17H,1-4H2,(H2,12,13,14)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1752 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.89057	SlogP: 0.2164	Reactive groups: 0

Topological Properties
Globularity: 0.0715321	Sterimol/B1: 2.54278	Sterimol/B2: 3.40918	Sterimol/B3: 3.82745
Sterimol/B4: 6.05583	Sterimol/L: 15.341

Surface and Volume Properties
Accessible surface: 457.743	Positive charged surface: 367.912	Negative charged surface: 89.8316	Volume: 225.25
Hydrophobic surface: 238.178	Hydrophilic surface: 219.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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.