MMsINC Database Search


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MMsINC code: MMs00812566

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C\1/CC(CCC/1)C

InChI:

InChI=1/C14H19N3O/c1-11-6-5-9-13(10-11)16-17-14(18)15-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,15,17,18)/b16-13+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8192 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -3.31289	SlogP: 3.3742	Reactive groups: 0

Topological Properties
Globularity: 0.0319855	Sterimol/B1: 2.4386	Sterimol/B2: 3.14172	Sterimol/B3: 3.39544
Sterimol/B4: 5.94622	Sterimol/L: 15.8954

Surface and Volume Properties
Accessible surface: 501.143	Positive charged surface: 333.608	Negative charged surface: 167.535	Volume: 251.25
Hydrophobic surface: 400.563	Hydrophilic surface: 100.58

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