MMsINC Database Search


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MMsINC code: MMs02614413

Type: Tautomer
Formula: C₁₆H₁₈N₆

SMILES:

n1c(cc(nc1C)NCCCn1ccnc1)-c1cccnc1

InChI:

InChI=1/C16H18N6/c1-13-20-15(14-4-2-5-17-11-14)10-16(21-13)19-6-3-8-22-9-7-18-12-22/h2,4-5,7,9-12H,3,6,8H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6116 kcal/mol

Physical Properties
Molecular Weight: 294.362 g/mol	logS: -2.01913	SlogP: 2.81212	Reactive groups: 0

Topological Properties
Globularity: 0.0282234	Sterimol/B1: 2.22964	Sterimol/B2: 3.48375	Sterimol/B3: 3.73437
Sterimol/B4: 9.62195	Sterimol/L: 17.8213

Surface and Volume Properties
Accessible surface: 580.607	Positive charged surface: 431.863	Negative charged surface: 143.152	Volume: 293.75
Hydrophobic surface: 459.214	Hydrophilic surface: 121.393

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:

MMs02614412
PEAKDALE-ZINC01738438