MMsINC Database Search


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MMsINC code: MMs00062535

Type: Neutral
Formula: C₁₁H₁₁N₃O

SMILES:

O(C)c1nc(nc(c1)-c1ccccc1)N

InChI:

InChI=1/C11H11N3O/c1-15-10-7-9(13-11(12)14-10)8-5-3-2-4-6-8/h2-7H,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.35762 kcal/mol

Physical Properties
Molecular Weight: 201.229 g/mol	logS: -3.36718	SlogP: 1.7344	Reactive groups: 0

Topological Properties
Globularity: 0.0061739	Sterimol/B1: 2.37403	Sterimol/B2: 2.37636	Sterimol/B3: 2.53803
Sterimol/B4: 6.34815	Sterimol/L: 13.3319

Surface and Volume Properties
Accessible surface: 417.858	Positive charged surface: 280.633	Negative charged surface: 131.543	Volume: 196.875
Hydrophobic surface: 297.422	Hydrophilic surface: 120.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.