MMsINC Database Search


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MMsINC code: MMs02547270

Type: Neutral
Formula: C₁₂H₁₆N₄O

SMILES:

O=C(N1CCN(CC1)C(N)=N)c1ccccc1

InChI:

InChI=1/C12H16N4O/c13-12(14)16-8-6-15(7-9-16)11(17)10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5798 kcal/mol

Physical Properties
Molecular Weight: 232.287 g/mol	logS: -1.78841	SlogP: 0.33787	Reactive groups: 0

Topological Properties
Globularity: 0.0847185	Sterimol/B1: 2.90972	Sterimol/B2: 3.07028	Sterimol/B3: 3.53542
Sterimol/B4: 5.32239	Sterimol/L: 13.5428

Surface and Volume Properties
Accessible surface: 444.652	Positive charged surface: 298.271	Negative charged surface: 146.381	Volume: 227
Hydrophobic surface: 282.105	Hydrophilic surface: 162.547

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