MMsINC Database Search


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MMsINC code: MMs03213733

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

O=C1N(C2CC2N2C(=O)CNCC2=O)C(=O)CNC1

InChI:

InChI=1/C11H14N4O4/c16-8-2-12-3-9(17)14(8)6-1-7(6)15-10(18)4-13-5-11(15)19/h6-7,12-13H,1-5H2/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.901 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -0.68049	SlogP: -2.9559	Reactive groups: 0

Topological Properties
Globularity: 0.0885838	Sterimol/B1: 2.09658	Sterimol/B2: 3.14681	Sterimol/B3: 3.29403
Sterimol/B4: 5.71649	Sterimol/L: 12.9015

Surface and Volume Properties
Accessible surface: 443.85	Positive charged surface: 329.566	Negative charged surface: 114.285	Volume: 228.375
Hydrophobic surface: 260.835	Hydrophilic surface: 183.015

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.