MMsINC Database Search


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MMsINC code: MMs03203097

Type: Neutral
Formula: C₉H₁₃N₃O₄

SMILES:

O(CC)C(=O)NC(Cc1[nH]cnc1)C(O)=O

InChI:

InChI=1/C9H13N3O4/c1-2-16-9(15)12-7(8(13)14)3-6-4-10-5-11-6/h4-5,7H,2-3H2,1H3,(H,10,11)(H,12,15)(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1156 kcal/mol

Physical Properties
Molecular Weight: 227.22 g/mol	logS: -0.74949	SlogP: 0.15147	Reactive groups: 0

Topological Properties
Globularity: 0.0965483	Sterimol/B1: 3.08464	Sterimol/B2: 3.37675	Sterimol/B3: 4.20298
Sterimol/B4: 6.5015	Sterimol/L: 12.2402

Surface and Volume Properties
Accessible surface: 440.955	Positive charged surface: 322.954	Negative charged surface: 118.002	Volume: 203.5
Hydrophobic surface: 238.505	Hydrophilic surface: 202.45

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.