MMsINC Database Search


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MMsINC code: MMs02628811

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C1NN=C(CC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H13N3O2/c1-8(16)13-10-4-2-9(3-5-10)11-6-7-12(17)15-14-11/h2-5H,6-7H2,1H3,(H,13,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8214 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.19118	SlogP: 1.2591	Reactive groups: 0

Topological Properties
Globularity: 0.0205301	Sterimol/B1: 2.79761	Sterimol/B2: 3.02832	Sterimol/B3: 3.10361
Sterimol/B4: 4.50956	Sterimol/L: 15.5428

Surface and Volume Properties
Accessible surface: 447.806	Positive charged surface: 272.987	Negative charged surface: 174.818	Volume: 217.125
Hydrophobic surface: 291.525	Hydrophilic surface: 156.281

Pharmacophoric Properties
Hydrogen bond donors: 2	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.