MMsINC Database Search


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MMsINC code: MMs00490372

Type: Neutral
Formula: C₁₂H₁₅N₃O₂

SMILES:

O=C1NNC(=O)c2c1cc(N(CC)CC)cc2

InChI:

InChI=1/C12H15N3O2/c1-3-15(4-2)8-5-6-9-10(7-8)12(17)14-13-11(9)16/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6134 kcal/mol

Physical Properties
Molecular Weight: 233.271 g/mol	logS: -2.51973	SlogP: 0.921	Reactive groups: 0

Topological Properties
Globularity: 0.0710466	Sterimol/B1: 2.21006	Sterimol/B2: 2.61647	Sterimol/B3: 4.00942
Sterimol/B4: 6.48011	Sterimol/L: 12.2439

Surface and Volume Properties
Accessible surface: 430.241	Positive charged surface: 280.927	Negative charged surface: 149.314	Volume: 224.25
Hydrophobic surface: 216.328	Hydrophilic surface: 213.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.