MMsINC Database Search


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MMsINC code: MMs03883792

Type: Ionized
Formula: C₁₄H₂₁N₄O₂+

SMILES:

O=C1NNC(=O)c2c1c(N(CCCC[NH3+])CC)ccc2

InChI:

InChI=1/C14H20N4O2/c1-2-18(9-4-3-8-15)11-7-5-6-10-12(11)14(20)17-16-13(10)19/h5-7H,2-4,8-9,15H2,1H3,(H,16,19)(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0678 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -2.26303	SlogP: -0.0768	Reactive groups: 0

Topological Properties
Globularity: 0.156979	Sterimol/B1: 2.24605	Sterimol/B2: 2.88876	Sterimol/B3: 6.08858
Sterimol/B4: 6.50127	Sterimol/L: 14.8845

Surface and Volume Properties
Accessible surface: 516.841	Positive charged surface: 393.157	Negative charged surface: 123.684	Volume: 275.5
Hydrophobic surface: 276.081	Hydrophilic surface: 240.76

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03883791
PUBCHEM-ZINC06869924