MMsINC Database Search


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MMsINC code: MMs00117695

Type: Tautomer
Formula: C₁₄H₁₄N₄

SMILES:

n1c2c(n(C)c1NCc1ccncc1)cccc2

InChI:

InChI=1/C14H14N4/c1-18-13-5-3-2-4-12(13)17-14(18)16-10-11-6-8-15-9-7-11/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7804 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -2.60655	SlogP: 3.206	Reactive groups: 0

Topological Properties
Globularity: 0.0624748	Sterimol/B1: 2.0173	Sterimol/B2: 3.62182	Sterimol/B3: 3.62309
Sterimol/B4: 6.8221	Sterimol/L: 15.1916

Surface and Volume Properties
Accessible surface: 483.54	Positive charged surface: 345.734	Negative charged surface: 137.806	Volume: 242.875
Hydrophobic surface: 424.211	Hydrophilic surface: 59.329

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00117694
ASINEX-ZINC00318709