MMsINC Database Search


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MMsINC code: MMs03332412

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=C(NC(C(=O)NN)C)Cc1ccccc1

InChI:

InChI=1/C11H15N3O2/c1-8(11(16)14-12)13-10(15)7-9-5-3-2-4-6-9/h2-6,8H,7,12H2,1H3,(H,13,15)(H,14,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4552 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -2.17818	SlogP: -0.27633	Reactive groups: 0

Topological Properties
Globularity: 0.0636966	Sterimol/B1: 1.9726	Sterimol/B2: 2.62709	Sterimol/B3: 3.81638
Sterimol/B4: 5.55687	Sterimol/L: 15.2953

Surface and Volume Properties
Accessible surface: 461.544	Positive charged surface: 293.685	Negative charged surface: 167.859	Volume: 212.875
Hydrophobic surface: 280.361	Hydrophilic surface: 181.183

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.