MMsINC Database Search


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MMsINC code: MMs00815865

Type: Neutral
Formula: C₁₃H₁₉N₅O

SMILES:

O=C(N\N=C/c1ncccc1)CN1CCN(CC1)C

InChI:

InChI=1/C13H19N5O/c1-17-6-8-18(9-7-17)11-13(19)16-15-10-12-4-2-3-5-14-12/h2-5,10H,6-9,11H2,1H3,(H,16,19)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.215 kcal/mol

Physical Properties
Molecular Weight: 261.329 g/mol	logS: -0.60965	SlogP: -0.2209	Reactive groups: 0

Topological Properties
Globularity: 0.0354924	Sterimol/B1: 2.63613	Sterimol/B2: 3.60808	Sterimol/B3: 4.12338
Sterimol/B4: 4.31061	Sterimol/L: 17.0209

Surface and Volume Properties
Accessible surface: 516.337	Positive charged surface: 414.72	Negative charged surface: 101.617	Volume: 259.875
Hydrophobic surface: 423.429	Hydrophilic surface: 92.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00815866
CHEMBRIDGE-ZINC04962700