MMsINC Database Search


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MMsINC code: MMs02323433

Type: Neutral
Formula: C₁₂H₁₇N₅

SMILES:

n1cnc2n(cnc2c1N)C1CCCCCC1

InChI:

InChI=1/C12H17N5/c13-11-10-12(15-7-14-11)17(8-16-10)9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3958 kcal/mol

Physical Properties
Molecular Weight: 231.303 g/mol	logS: -3.38445	SlogP: 2.3993	Reactive groups: 0

Topological Properties
Globularity: 0.112902	Sterimol/B1: 2.51528	Sterimol/B2: 3.44842	Sterimol/B3: 4.18436
Sterimol/B4: 5.94953	Sterimol/L: 13.6425

Surface and Volume Properties
Accessible surface: 440.515	Positive charged surface: 345.39	Negative charged surface: 95.1257	Volume: 227.25
Hydrophobic surface: 282.346	Hydrophilic surface: 158.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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.