MMsINC Database Search


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MMsINC code: MMs02818528

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C1CCC1)C

InChI:

InChI=1/C11H14N4O2/c1-14-9-7(10(16)15(2)11(14)17)12-8(13-9)6-4-3-5-6/h6H,3-5H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.72219 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -1.60333	SlogP: 1.319	Reactive groups: 0

Topological Properties
Globularity: 0.046892	Sterimol/B1: 1.969	Sterimol/B2: 3.14548	Sterimol/B3: 3.31298
Sterimol/B4: 7.14902	Sterimol/L: 13.3825

Surface and Volume Properties
Accessible surface: 442.184	Positive charged surface: 208.508	Negative charged surface: 67.8749	Volume: 214.25
Hydrophobic surface: 325.956	Hydrophilic surface: 116.228

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.