MMsINC Database Search


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MMsINC code: MMs02464929

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

O1C(C(O)C)C(O)CC1n1c2N=CNC(=O)c2nc1

InChI:

InChI=1/C11H14N4O4/c1-5(16)9-6(17)2-7(19-9)15-4-14-8-10(15)12-3-13-11(8)18/h3-7,9,16-17H,2H2,1H3,(H,12,13,18)/t5-,6-,7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.655 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -1.34625	SlogP: -0.589	Reactive groups: 0

Topological Properties
Globularity: 0.121406	Sterimol/B1: 2.02363	Sterimol/B2: 3.20387	Sterimol/B3: 3.9525
Sterimol/B4: 6.15666	Sterimol/L: 13.4247

Surface and Volume Properties
Accessible surface: 467.415	Positive charged surface: 340.691	Negative charged surface: 126.724	Volume: 230
Hydrophobic surface: 218.958	Hydrophilic surface: 248.457

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.