MMsINC Database Search


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MMsINC code: MMs03202894

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

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

InChI:

InChI=1/C12H18N4O2/c1-4-5-6-7-8-13-9-10(14-8)15(2)12(18)16(3)11(9)17/h4-7H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.0344 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -2.53404	SlogP: 1.78417	Reactive groups: 0

Topological Properties
Globularity: 0.0363926	Sterimol/B1: 2.79978	Sterimol/B2: 3.87364	Sterimol/B3: 4.47682
Sterimol/B4: 4.54614	Sterimol/L: 16.1382

Surface and Volume Properties
Accessible surface: 498.384	Positive charged surface: 398.922	Negative charged surface: 99.4615	Volume: 242.375
Hydrophobic surface: 354.54	Hydrophilic surface: 143.844

Pharmacophoric Properties
Hydrogen bond donors: 2	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.