MMsINC Database Search


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MMsINC code: MMs03502647

Type: Neutral
Formula: C₁₂H₁₈N₄O₄

SMILES:

O=C1NC(=O)CN(C1)C(C(N1CC(=O)NC(=O)C1)C)C

InChI:

InChI=1/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0997 kcal/mol

Physical Properties
Molecular Weight: 282.3 g/mol	logS: -1.45818	SlogP: -2.3198	Reactive groups: 0

Topological Properties
Globularity: 0.130509	Sterimol/B1: 2.39714	Sterimol/B2: 2.62694	Sterimol/B3: 4.70313
Sterimol/B4: 5.58918	Sterimol/L: 13.6672

Surface and Volume Properties
Accessible surface: 462.53	Positive charged surface: 280.221	Negative charged surface: 182.308	Volume: 247.875
Hydrophobic surface: 174.711	Hydrophilic surface: 287.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.