MMsINC Database Search


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MMsINC code: MMs03266779

Type: Neutral
Formula: C₁₁H₁₅N₃O₄

SMILES:

O1C(CO)C(O)CC1N1C=CC=2N(CCN=2)C1=O

InChI:

InChI=1/C11H15N3O4/c15-6-8-7(16)5-10(18-8)14-3-1-9-12-2-4-13(9)11(14)17/h1,3,7-8,10,15-16H,2,4-6H2/t7-,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2241 kcal/mol

Physical Properties
Molecular Weight: 253.258 g/mol	logS: -0.41358	SlogP: -0.882	Reactive groups: 0

Topological Properties
Globularity: 0.109652	Sterimol/B1: 3.5101	Sterimol/B2: 3.52455	Sterimol/B3: 3.58766
Sterimol/B4: 4.4306	Sterimol/L: 13.6146

Surface and Volume Properties
Accessible surface: 456.56	Positive charged surface: 332.816	Negative charged surface: 123.745	Volume: 223.5
Hydrophobic surface: 278.706	Hydrophilic surface: 177.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.