MMsINC Database Search


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MMsINC code: MMs00541251

Type: Tautomer
Formula: C₁₅H₁₈N₆

SMILES:

n1cnc2n(cnc2c1N)CCNCCc1ccccc1

InChI:

InChI=1/C15H18N6/c16-14-13-15(19-10-18-14)21(11-20-13)9-8-17-7-6-12-4-2-1-3-5-12/h1-5,10-11,17H,6-9H2,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2472 kcal/mol

Physical Properties
Molecular Weight: 282.351 g/mol	logS: -2.9944	SlogP: 1.50717	Reactive groups: 0

Topological Properties
Globularity: 0.0599954	Sterimol/B1: 2.25625	Sterimol/B2: 3.8402	Sterimol/B3: 4.76489
Sterimol/B4: 5.30966	Sterimol/L: 17.6497

Surface and Volume Properties
Accessible surface: 554.338	Positive charged surface: 407.724	Negative charged surface: 146.614	Volume: 280
Hydrophobic surface: 383.21	Hydrophilic surface: 171.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00541250
CHEMBLOCK-ZINC03999871