MMsINC Database Search


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MMsINC code: MMs02696731

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

[nH]1c2c(nc1NC1CCCCC1)cccc2

InChI:

InChI=1/C13H17N3/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6143 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -3.67392	SlogP: 3.3075	Reactive groups: 0

Topological Properties
Globularity: 0.0578467	Sterimol/B1: 2.74908	Sterimol/B2: 2.94873	Sterimol/B3: 3.67389
Sterimol/B4: 4.69845	Sterimol/L: 14.4377

Surface and Volume Properties
Accessible surface: 449.469	Positive charged surface: 306.401	Negative charged surface: 143.068	Volume: 222
Hydrophobic surface: 379.016	Hydrophilic surface: 70.453

Pharmacophoric Properties
Hydrogen bond donors: 3	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.