MMsINC Database Search


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MMsINC code: MMs00077841

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

OC(=O)C(Nc1ncnc2c1cccc2)C

InChI:

InChI=1/C11H11N3O2/c1-7(11(15)16)14-10-8-4-2-3-5-9(8)12-6-13-10/h2-7H,1H3,(H,15,16)(H,12,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5931 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.56519	SlogP: 1.5148	Reactive groups: 0

Topological Properties
Globularity: 0.0604011	Sterimol/B1: 2.19312	Sterimol/B2: 3.8414	Sterimol/B3: 4.48569
Sterimol/B4: 4.98482	Sterimol/L: 12.9949

Surface and Volume Properties
Accessible surface: 418.111	Positive charged surface: 259.229	Negative charged surface: 153.92	Volume: 201.25
Hydrophobic surface: 234.817	Hydrophilic surface: 183.294

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00077842
ASINEX-ZINC00118567