MMsINC Database Search


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MMsINC code: MMs02509559

Type: Neutral
Formula: C₁₁H₁₆N₄O₃

SMILES:

O1C(CCC1n1c2N=CN(C)C(O)c2nc1)CO

InChI:

InChI=1/C11H16N4O3/c1-14-5-13-10-9(11(14)17)12-6-15(10)8-3-2-7(4-16)18-8/h5-8,11,16-17H,2-4H2,1H3/t7-,8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7347 kcal/mol

Physical Properties
Molecular Weight: 252.274 g/mol	logS: -0.60824	SlogP: 0.3401	Reactive groups: 0

Topological Properties
Globularity: 0.055457	Sterimol/B1: 2.5699	Sterimol/B2: 3.04718	Sterimol/B3: 3.54352
Sterimol/B4: 4.6447	Sterimol/L: 14.7028

Surface and Volume Properties
Accessible surface: 474.605	Positive charged surface: 380.01	Negative charged surface: 94.5951	Volume: 232.625
Hydrophobic surface: 314.193	Hydrophilic surface: 160.412

Pharmacophoric Properties
Hydrogen bond donors: 2	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.