MMsINC Database Search


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MMsINC code: MMs02412321

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)/C(=N/NC(N)=N)/Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3279 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -4.09677	SlogP: 2.12504	Reactive groups: 0

Topological Properties
Globularity: 0.0733151	Sterimol/B1: 2.81956	Sterimol/B2: 2.96386	Sterimol/B3: 3.69572
Sterimol/B4: 8.58034	Sterimol/L: 15.1357

Surface and Volume Properties
Accessible surface: 533.192	Positive charged surface: 341.75	Negative charged surface: 191.442	Volume: 282.5
Hydrophobic surface: 386.242	Hydrophilic surface: 146.95

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.