MMsINC Database Search


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MMsINC code: MMs03047551

Type: Neutral
Formula: C₁₃H₁₆N₄

SMILES:

[nH]1nc2NCCCCc2c1Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3424 kcal/mol

Physical Properties
Molecular Weight: 228.299 g/mol	logS: -1.36668	SlogP: 2.14364	Reactive groups: 0

Topological Properties
Globularity: 0.102021	Sterimol/B1: 3.12866	Sterimol/B2: 3.79185	Sterimol/B3: 3.97647
Sterimol/B4: 4.74058	Sterimol/L: 13.4583

Surface and Volume Properties
Accessible surface: 443.766	Positive charged surface: 338.732	Negative charged surface: 105.034	Volume: 230
Hydrophobic surface: 335.561	Hydrophilic surface: 108.205

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.