MMsINC Database Search


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MMsINC code: MMs00572213

Type: Neutral
Formula: C₁₃H₁₆N₄

SMILES:

n1cc(NCCCNc2cccnc2)ccc1

InChI:

InChI=1/C13H16N4/c1-4-12(10-14-6-1)16-8-3-9-17-13-5-2-7-15-11-13/h1-2,4-7,10-11,16-17H,3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8318 kcal/mol

Physical Properties
Molecular Weight: 228.299 g/mol	logS: -0.45763	SlogP: 2.3907	Reactive groups: 0

Topological Properties
Globularity: 0.00791457	Sterimol/B1: 2.37545	Sterimol/B2: 2.3762	Sterimol/B3: 3.18852
Sterimol/B4: 3.97366	Sterimol/L: 17.195

Surface and Volume Properties
Accessible surface: 485.26	Positive charged surface: 369.321	Negative charged surface: 115.939	Volume: 238.125
Hydrophobic surface: 415.643	Hydrophilic surface: 69.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.