MMsINC Database Search


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MMsINC code: MMs03525286

Type: Neutral
Formula: C₁₃H₁₇N₅

SMILES:

n1cnc2n(cnc2c1NC1C2CC(C1)CC2)C

InChI:

InChI=1/C13H17N5/c1-18-7-16-11-12(14-6-15-13(11)18)17-10-5-8-2-3-9(10)4-8/h6-10H,2-5H2,1H3,(H,14,15,17)/t8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7648 kcal/mol

Physical Properties
Molecular Weight: 243.314 g/mol	logS: -3.04454	SlogP: 2.323	Reactive groups: 0

Topological Properties
Globularity: 0.0792509	Sterimol/B1: 3.64934	Sterimol/B2: 3.87991	Sterimol/B3: 4.00901
Sterimol/B4: 5.22011	Sterimol/L: 14.0238

Surface and Volume Properties
Accessible surface: 468.817	Positive charged surface: 391.511	Negative charged surface: 77.3065	Volume: 240.25
Hydrophobic surface: 386.34	Hydrophilic surface: 82.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.