MMsINC Database Search


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MMsINC code: MMs02238940

Type: Tautomer
Formula: C₁₇H₁₇N₅

SMILES:

n1c(N)c(cc(Cc2ccncc2)c1N)Cc1ccncc1

InChI:

InChI=1/C17H17N5/c18-16-14(9-12-1-5-20-6-2-12)11-15(17(19)22-16)10-13-3-7-21-8-4-13/h1-8,11H,9-10H2,(H4,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0883 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -1.2806	SlogP: 2.21754	Reactive groups: 0

Topological Properties
Globularity: 0.114003	Sterimol/B1: 2.4111	Sterimol/B2: 3.19981	Sterimol/B3: 4.21257
Sterimol/B4: 6.30448	Sterimol/L: 15.4274

Surface and Volume Properties
Accessible surface: 528.537	Positive charged surface: 409.266	Negative charged surface: 119.271	Volume: 287
Hydrophobic surface: 377.009	Hydrophilic surface: 151.528

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02238939
NCID-ZINC01581667