MMsINC Database Search


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MMsINC code: MMs01723830

Type: Tautomer
Formula: C₁₀H₁₃N₃

SMILES:

n1ccc(cc1)C\N=C/1\NCCC\1

InChI:

InChI=1/C10H13N3/c1-2-10(12-5-1)13-8-9-3-6-11-7-4-9/h3-4,6-7H,1-2,5,8H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2391 kcal/mol

Physical Properties
Molecular Weight: 175.235 g/mol	logS: -0.60017	SlogP: 1.6299	Reactive groups: 0

Topological Properties
Globularity: 0.119213	Sterimol/B1: 2.55842	Sterimol/B2: 3.20364	Sterimol/B3: 3.404
Sterimol/B4: 5.2606	Sterimol/L: 12.253

Surface and Volume Properties
Accessible surface: 388.783	Positive charged surface: 309.534	Negative charged surface: 79.2496	Volume: 182.75
Hydrophobic surface: 299.179	Hydrophilic surface: 89.604

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:

MMs01723829
ENAMINE-ZINC07159829