MMsINC Database Search


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MMsINC code: MMs02353279

Type: Tautomer
Formula: C₁₄H₁₈N₆

SMILES:

n1cccc(N)c1N1CCN(CC1)c1ncccc1N

InChI:

InChI=1/C14H18N6/c15-11-3-1-5-17-13(11)19-7-9-20(10-8-19)14-12(16)4-2-6-18-14/h1-6H,7-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.045 kcal/mol

Physical Properties
Molecular Weight: 270.34 g/mol	logS: -0.73088	SlogP: 0.9676	Reactive groups: 0

Topological Properties
Globularity: 0.0608599	Sterimol/B1: 3.46592	Sterimol/B2: 3.57738	Sterimol/B3: 3.57866
Sterimol/B4: 5.14235	Sterimol/L: 15.7795

Surface and Volume Properties
Accessible surface: 505.225	Positive charged surface: 405.437	Negative charged surface: 99.7879	Volume: 263.875
Hydrophobic surface: 373.984	Hydrophilic surface: 131.241

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02353278
NCID-ZINC01730335