MMsINC Database Search


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MMsINC code: MMs02442501

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

O(C)c1ncnc2n(cnc12)C1CC(CO)C(O)C1O

InChI:

InChI=1/C12H16N4O4/c1-20-12-8-11(13-4-14-12)16(5-15-8)7-2-6(3-17)9(18)10(7)19/h4-7,9-10,17-19H,2-3H2,1H3/t6-,7+,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4508 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -1.54691	SlogP: -0.7945	Reactive groups: 0

Topological Properties
Globularity: 0.0832738	Sterimol/B1: 2.78456	Sterimol/B2: 3.03716	Sterimol/B3: 4.00296
Sterimol/B4: 4.9013	Sterimol/L: 15.9184

Surface and Volume Properties
Accessible surface: 494.689	Positive charged surface: 403.818	Negative charged surface: 90.8712	Volume: 247.75
Hydrophobic surface: 271.009	Hydrophilic surface: 223.68

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.