MMsINC Database Search


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MMsINC code: MMs00502522

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)N(CC)CC

InChI:

InChI=1/C13H15N3O2/c1-3-16(4-2)13(18)11-9-7-5-6-8-10(9)12(17)15-14-11/h5-8H,3-4H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7848 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.91245	SlogP: 1.0025	Reactive groups: 0

Topological Properties
Globularity: 0.0564107	Sterimol/B1: 2.27474	Sterimol/B2: 2.79427	Sterimol/B3: 3.81201
Sterimol/B4: 6.47103	Sterimol/L: 12.825

Surface and Volume Properties
Accessible surface: 449.979	Positive charged surface: 290.927	Negative charged surface: 159.053	Volume: 233.875
Hydrophobic surface: 309.455	Hydrophilic surface: 140.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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.