MMsINC Database Search


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MMsINC code: MMs02655892

Type: Neutral
Formula: C₁₂H₁₅N₃O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)NN

InChI:

InChI=1/C12H15N3O2/c13-14-11(16)8-15-7-10(6-12(15)17)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4059 kcal/mol

Physical Properties
Molecular Weight: 233.271 g/mol	logS: -1.6503	SlogP: -0.0076	Reactive groups: 0

Topological Properties
Globularity: 0.0849322	Sterimol/B1: 2.78539	Sterimol/B2: 3.25411	Sterimol/B3: 3.75936
Sterimol/B4: 5.43727	Sterimol/L: 14.3568

Surface and Volume Properties
Accessible surface: 459.47	Positive charged surface: 294.084	Negative charged surface: 165.386	Volume: 223.125
Hydrophobic surface: 286.137	Hydrophilic surface: 173.333

Pharmacophoric Properties
Hydrogen bond donors: 2	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.