MMsINC Database Search


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MMsINC code: MMs00077837

Type: Neutral
Formula: C₁₁H₁₁N₃O₃

SMILES:

OC(=O)C(Nc1ncnc2c1cccc2)CO

InChI:

InChI=1/C11H11N3O3/c15-5-9(11(16)17)14-10-7-3-1-2-4-8(7)12-6-13-10/h1-4,6,9,15H,5H2,(H,16,17)(H,12,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4542 kcal/mol

Physical Properties
Molecular Weight: 233.227 g/mol	logS: -2.03544	SlogP: 0.4872	Reactive groups: 0

Topological Properties
Globularity: 0.0737754	Sterimol/B1: 2.5317	Sterimol/B2: 3.38512	Sterimol/B3: 3.57241
Sterimol/B4: 6.94378	Sterimol/L: 12.3602

Surface and Volume Properties
Accessible surface: 434.14	Positive charged surface: 282.049	Negative charged surface: 146.556	Volume: 208.625
Hydrophobic surface: 236.022	Hydrophilic surface: 198.118

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00077838
ASINEX-ZINC00118563