MMsINC Database Search


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MMsINC code: MMs00100708

Type: Neutral
Formula: C₁₄H₂₀N₄O₂

SMILES:

O=C(NCCN1CCCCC1)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C14H20N4O2/c19-14(12-4-5-13(11-17-20)16-10-12)15-6-9-18-7-2-1-3-8-18/h4-5,10-11,20H,1-3,6-9H2,(H,15,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0074 kcal/mol

Physical Properties
Molecular Weight: 276.34 g/mol	logS: -0.89916	SlogP: 1.1054	Reactive groups: 0

Topological Properties
Globularity: 0.022947	Sterimol/B1: 2.52118	Sterimol/B2: 2.82847	Sterimol/B3: 3.50396
Sterimol/B4: 6.09188	Sterimol/L: 18.7782

Surface and Volume Properties
Accessible surface: 546.44	Positive charged surface: 405.955	Negative charged surface: 140.484	Volume: 271.875
Hydrophobic surface: 384.609	Hydrophilic surface: 161.831

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

MMs00100709
ASINEX-ZINC00255980