MMsINC Database Search


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MMsINC code: MMs00538879

Type: Tautomer
Formula: C₁₇H₂₁N₇

SMILES:

n1c(nc(nc1NCCCC)-n1ccnc1)N(C)c1ccccc1

InChI:

InChI=1/C17H21N7/c1-3-4-10-19-15-20-16(23(2)14-8-6-5-7-9-14)22-17(21-15)24-12-11-18-13-24/h5-9,11-13H,3-4,10H2,1-2H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0553852 kcal/mol

Physical Properties
Molecular Weight: 323.404 g/mol	logS: -5.16944	SlogP: 3.0372	Reactive groups: 0

Topological Properties
Globularity: 0.0466546	Sterimol/B1: 3.3803	Sterimol/B2: 3.53576	Sterimol/B3: 3.7624
Sterimol/B4: 10.2508	Sterimol/L: 15.1912

Surface and Volume Properties
Accessible surface: 619.354	Positive charged surface: 462.42	Negative charged surface: 156.935	Volume: 327
Hydrophobic surface: 496.446	Hydrophilic surface: 122.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00538878
CHEMBLOCK-ZINC03626562