MMsINC Database Search


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MMsINC code: MMs02466036

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

Oc1ccc(cc1C1N=C(NC(=O)C1)N)C

InChI:

InChI=1/C11H13N3O2/c1-6-2-3-9(15)7(4-6)8-5-10(16)14-11(12)13-8/h2-4,8,15H,5H2,1H3,(H3,12,13,14,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.63383 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -2.10303	SlogP: 0.67182	Reactive groups: 0

Topological Properties
Globularity: 0.0847116	Sterimol/B1: 2.27443	Sterimol/B2: 2.82167	Sterimol/B3: 3.28872
Sterimol/B4: 6.78145	Sterimol/L: 11.6864

Surface and Volume Properties
Accessible surface: 424.712	Positive charged surface: 273.904	Negative charged surface: 150.807	Volume: 205.25
Hydrophobic surface: 226.976	Hydrophilic surface: 197.736

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.