MMsINC Database Search


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MMsINC code: MMs00163673

Type: Tautomer
Formula: C₁₇H₂₃N₅

SMILES:

n1c(NC2CCCC2)c2c(nc1N1CCNCC1)cccc2

InChI:

InChI=1/C17H23N5/c1-2-6-13(5-1)19-16-14-7-3-4-8-15(14)20-17(21-16)22-11-9-18-10-12-22/h3-4,7-8,13,18H,1-2,5-6,9-12H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7429 kcal/mol

Physical Properties
Molecular Weight: 297.406 g/mol	logS: -3.64299	SlogP: 2.3939	Reactive groups: 0

Topological Properties
Globularity: 0.0682396	Sterimol/B1: 2.92321	Sterimol/B2: 3.03225	Sterimol/B3: 3.92479
Sterimol/B4: 9.37962	Sterimol/L: 14.4885

Surface and Volume Properties
Accessible surface: 555.561	Positive charged surface: 426.766	Negative charged surface: 123.26	Volume: 303.5
Hydrophobic surface: 482.579	Hydrophilic surface: 72.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00163672
ASINEX-ZINC00785768