MMsINC Database Search


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MMsINC code: MMs01896681

Type: Neutral
Formula: C₁₂H₁₈N₄O₄

SMILES:

O1CCN(CC1)CCN\C=C\1/C(=O)N(C)C(=O)NC/1=O

InChI:

InChI=1/C12H18N4O4/c1-15-11(18)9(10(17)14-12(15)19)8-13-2-3-16-4-6-20-7-5-16/h8,13H,2-7H2,1H3,(H,14,17,19)/b9-8+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8584 kcal/mol

Physical Properties
Molecular Weight: 282.3 g/mol	logS: -0.66027	SlogP: -1.4997	Reactive groups: 0

Topological Properties
Globularity: 0.0228717	Sterimol/B1: 2.73301	Sterimol/B2: 2.94037	Sterimol/B3: 3.26642
Sterimol/B4: 5.21076	Sterimol/L: 16.604

Surface and Volume Properties
Accessible surface: 511.22	Positive charged surface: 403.382	Negative charged surface: 107.838	Volume: 255.625
Hydrophobic surface: 340.451	Hydrophilic surface: 170.769

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01896683
IBS-ZINC04812991