MMsINC Database Search


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MMsINC code: MMs00744763

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(NN)c1cc(NC(=O)CCCC)ccc1

InChI:

InChI=1/C12H17N3O2/c1-2-3-7-11(16)14-10-6-4-5-9(8-10)12(17)15-13/h4-6,8H,2-3,7,13H2,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8208 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -3.05859	SlogP: 1.4188	Reactive groups: 0

Topological Properties
Globularity: 0.0198099	Sterimol/B1: 2.56136	Sterimol/B2: 3.21015	Sterimol/B3: 3.25559
Sterimol/B4: 6.50742	Sterimol/L: 15.9517

Surface and Volume Properties
Accessible surface: 492.622	Positive charged surface: 333.073	Negative charged surface: 159.549	Volume: 233.75
Hydrophobic surface: 296.589	Hydrophilic surface: 196.033

Pharmacophoric Properties
Hydrogen bond donors: 3	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.