MMsINC Database Search


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MMsINC code: MMs01868630

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)C)CCC

InChI:

InChI=1/C16H18N4O/c1-4-5-14(21)18-15-12-9-11-8-10(2)6-7-13(11)17-16(12)20(3)19-15/h6-9H,4-5H2,1-3H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0847 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -5.09883	SlogP: 3.52772	Reactive groups: 0

Topological Properties
Globularity: 0.011004	Sterimol/B1: 2.37495	Sterimol/B2: 2.51365	Sterimol/B3: 3.33798
Sterimol/B4: 7.59414	Sterimol/L: 17.4953

Surface and Volume Properties
Accessible surface: 556.338	Positive charged surface: 387.092	Negative charged surface: 158.446	Volume: 278.75
Hydrophobic surface: 452.606	Hydrophilic surface: 103.732

Pharmacophoric Properties
Hydrogen bond donors: 1	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.