MMsINC Database Search


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MMsINC code: MMs02389570

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O\N=C(/C)\c1ccc(N=Nc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C16H18N4O/c1-12(19-21)13-4-6-14(7-5-13)17-18-15-8-10-16(11-9-15)20(2)3/h4-11,21H,1-3H3/b18-17+,19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.56 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -3.33258	SlogP: 4.3662	Reactive groups: 0

Topological Properties
Globularity: 0.0138627	Sterimol/B1: 2.31303	Sterimol/B2: 2.62812	Sterimol/B3: 3.67187
Sterimol/B4: 5.25628	Sterimol/L: 18.2304

Surface and Volume Properties
Accessible surface: 554.045	Positive charged surface: 375.739	Negative charged surface: 178.306	Volume: 287.375
Hydrophobic surface: 480.721	Hydrophilic surface: 73.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.