MMsINC Database Search


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MMsINC code: MMs02271258

Type: Tautomer
Formula: C₁₃H₁₅N₃S

SMILES:

S=C1N2CC3N(CCC3)Cc3c2c(N1)ccc3

InChI:

InChI=1/C13H15N3S/c17-13-14-11-5-1-3-9-7-15-6-2-4-10(15)8-16(13)12(9)11/h1,3,5,10H,2,4,6-8H2,(H,14,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9414 kcal/mol

Physical Properties
Molecular Weight: 245.35 g/mol	logS: -3.52681	SlogP: 2.4478	Reactive groups: 0

Topological Properties
Globularity: 0.0577496	Sterimol/B1: 2.81127	Sterimol/B2: 2.82853	Sterimol/B3: 3.38115
Sterimol/B4: 8.07516	Sterimol/L: 12.373

Surface and Volume Properties
Accessible surface: 440.081	Positive charged surface: 288.204	Negative charged surface: 151.877	Volume: 233.125
Hydrophobic surface: 328.377	Hydrophilic surface: 111.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02271257
NCID-ZINC01624136