MMsINC Database Search


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MMsINC code: MMs03318488

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O1C(CO)C(O)CC1n1c2nccc(c2nc1)C

InChI:

InChI=1/C12H15N3O3/c1-7-2-3-13-12-11(7)14-6-15(12)10-4-8(17)9(5-16)18-10/h2-3,6,8-10,16-17H,4-5H2,1H3/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6896 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -1.80688	SlogP: 0.47592	Reactive groups: 0

Topological Properties
Globularity: 0.0701142	Sterimol/B1: 2.2521	Sterimol/B2: 2.68872	Sterimol/B3: 3.75258
Sterimol/B4: 5.64209	Sterimol/L: 13.7775

Surface and Volume Properties
Accessible surface: 471.017	Positive charged surface: 357.498	Negative charged surface: 113.519	Volume: 230.25
Hydrophobic surface: 329.738	Hydrophilic surface: 141.279

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.