MMsINC Database Search


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MMsINC code: MMs03200214

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1)\C=N\N=C(N)N

InChI:

InChI=1/C16H18N4O/c1-12-2-4-14(5-3-12)11-21-15-8-6-13(7-9-15)10-19-20-16(17)18/h2-10H,11H2,1H3,(H4,17,18,20)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2656 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -4.21042	SlogP: 2.44772	Reactive groups: 0

Topological Properties
Globularity: 0.025892	Sterimol/B1: 3.61798	Sterimol/B2: 3.61815	Sterimol/B3: 3.76956
Sterimol/B4: 5.06999	Sterimol/L: 20.071

Surface and Volume Properties
Accessible surface: 580.16	Positive charged surface: 373.281	Negative charged surface: 206.879	Volume: 287.375
Hydrophobic surface: 399.476	Hydrophilic surface: 180.684

Pharmacophoric Properties
Hydrogen bond donors: 2	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.