MMsINC Database Search


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MMsINC code: MMs02315943

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

O1C(CCCC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C11H15N5O2/c12-10-9-11(14-5-13-10)16(6-15-9)8-3-1-2-7(4-17)18-8/h5-8,17H,1-4H2,(H2,12,13,14)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6718 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.97307	SlogP: 0.564	Reactive groups: 0

Topological Properties
Globularity: 0.0849278	Sterimol/B1: 2.097	Sterimol/B2: 2.72983	Sterimol/B3: 4.54575
Sterimol/B4: 5.9141	Sterimol/L: 13.8701

Surface and Volume Properties
Accessible surface: 461.635	Positive charged surface: 372.187	Negative charged surface: 89.4477	Volume: 226.625
Hydrophobic surface: 249.222	Hydrophilic surface: 212.413

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.