MMsINC Database Search


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MMsINC code: MMs03569764

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

O=C1N=C(Nc2c1cccc2)N(C(=O)C)C

InChI:

InChI=1/C11H11N3O2/c1-7(15)14(2)11-12-9-6-4-3-5-8(9)10(16)13-11/h3-6H,1-2H3,(H,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6831 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.32135	SlogP: 1.0866	Reactive groups: 0

Topological Properties
Globularity: 0.012074	Sterimol/B1: 2.375	Sterimol/B2: 2.51232	Sterimol/B3: 4.34767
Sterimol/B4: 4.48355	Sterimol/L: 13.3167

Surface and Volume Properties
Accessible surface: 406.063	Positive charged surface: 249.109	Negative charged surface: 156.953	Volume: 201
Hydrophobic surface: 299.461	Hydrophilic surface: 106.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.