MMsINC Database Search


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MMsINC code: MMs02442500

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)=81.8791 kcal/mol

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

Topological Properties
Globularity: 0.107245	Sterimol/B1: 2.41778	Sterimol/B2: 3.7275	Sterimol/B3: 4.20179
Sterimol/B4: 5.51125	Sterimol/L: 14.8456

Surface and Volume Properties
Accessible surface: 483.278	Positive charged surface: 401.318	Negative charged surface: 81.9601	Volume: 247.25
Hydrophobic surface: 273.071	Hydrophilic surface: 210.207

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.