MMsINC Database Search


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MMsINC code: MMs00710298

Type: Tautomer
Formula: C₁₇H₂₃N₅

SMILES:

n1c(cc(nc1NC(Nc1ccc(cc1)CCCC)=N)C)C

InChI:

InChI=1/C17H23N5/c1-4-5-6-14-7-9-15(10-8-14)21-16(18)22-17-19-12(2)11-13(3)20-17/h7-11H,4-6H2,1-3H3,(H3,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0774 kcal/mol

Physical Properties
Molecular Weight: 297.406 g/mol	logS: -5.60377	SlogP: 3.89478	Reactive groups: 0

Topological Properties
Globularity: 0.0345965	Sterimol/B1: 2.48467	Sterimol/B2: 3.62689	Sterimol/B3: 4.77406
Sterimol/B4: 6.65488	Sterimol/L: 19.0456

Surface and Volume Properties
Accessible surface: 596.8	Positive charged surface: 420.421	Negative charged surface: 176.379	Volume: 312.875
Hydrophobic surface: 474.247	Hydrophilic surface: 122.553

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

search links for this molecule:

Parent related molecule:

MMs00710297
CHEMBRIDGE-ZINC02480817