MMsINC Database Search


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MMsINC code: MMs02411141

Type: Neutral
Formula: C₁₄H₁₆N₄O₆

SMILES:

O1C(C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1

InChI:

InChI=1/C14H16N4O6/c1-6-10(23-7(2)19)11(24-8(3)20)14(22-6)18-5-17-9-12(18)15-4-16-13(9)21/h4-6,10-11,14H,1-3H3,(H,15,16,21)/t6-,10+,11+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9653 kcal/mol

Physical Properties
Molecular Weight: 336.304 g/mol	logS: -2.38062	SlogP: 0.1625	Reactive groups: 0

Topological Properties
Globularity: 0.126807	Sterimol/B1: 2.45356	Sterimol/B2: 3.36696	Sterimol/B3: 4.43131
Sterimol/B4: 7.14791	Sterimol/L: 14.6133

Surface and Volume Properties
Accessible surface: 532.698	Positive charged surface: 355.194	Negative charged surface: 177.504	Volume: 288.875
Hydrophobic surface: 321.907	Hydrophilic surface: 210.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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.