MMsINC Database Search


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MMsINC code: MMs03268167

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C1NN=C2C(C1)CCc1cc(NC(=O)C)ccc12

InChI:

InChI=1/C14H15N3O2/c1-8(18)15-11-4-5-12-9(6-11)2-3-10-7-13(19)16-17-14(10)12/h4-6,10H,2-3,7H2,1H3,(H,15,18)(H,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1032 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.76483	SlogP: 1.43137	Reactive groups: 0

Topological Properties
Globularity: 0.0269851	Sterimol/B1: 2.67799	Sterimol/B2: 3.2517	Sterimol/B3: 3.89365
Sterimol/B4: 4.55238	Sterimol/L: 15.5448

Surface and Volume Properties
Accessible surface: 470.033	Positive charged surface: 303.093	Negative charged surface: 166.94	Volume: 239.5
Hydrophobic surface: 314.618	Hydrophilic surface: 155.415

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.