MMsINC Database Search


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MMsINC code: MMs02513157

Type: Neutral
Formula: C₁₁H₁₂N₄O₆

SMILES:

O1C(CO)C(O)C(O)C1N1c2nccnc2C(=O)NC1=O

InChI:

InChI=1/C11H12N4O6/c16-3-4-6(17)7(18)10(21-4)15-8-5(12-1-2-13-8)9(19)14-11(15)20/h1-2,4,6-7,10,16-18H,3H2,(H,14,19,20)/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.596 kcal/mol

Physical Properties
Molecular Weight: 296.239 g/mol	logS: 0.6556	SlogP: -2.4146	Reactive groups: 0

Topological Properties
Globularity: 0.110021	Sterimol/B1: 2.51854	Sterimol/B2: 2.90165	Sterimol/B3: 3.91218
Sterimol/B4: 7.82677	Sterimol/L: 11.5725

Surface and Volume Properties
Accessible surface: 435.965	Positive charged surface: 328.676	Negative charged surface: 107.29	Volume: 231.625
Hydrophobic surface: 171.963	Hydrophilic surface: 264.002

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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.