MMsINC Database Search


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MMsINC code: MMs02823509

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C)CC(CC)C

InChI:

InChI=1/C12H18N4O2/c1-5-7(2)6-16-10-9(13-8(3)14-10)11(17)15(4)12(16)18/h7H,5-6H2,1-4H3,(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.64225 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -2.03258	SlogP: 1.77622	Reactive groups: 0

Topological Properties
Globularity: 0.0930489	Sterimol/B1: 2.35185	Sterimol/B2: 3.99233	Sterimol/B3: 4.5304
Sterimol/B4: 6.82152	Sterimol/L: 12.1192

Surface and Volume Properties
Accessible surface: 466.87	Positive charged surface: 340.187	Negative charged surface: 126.683	Volume: 239.625
Hydrophobic surface: 324.05	Hydrophilic surface: 142.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.