MMsINC Database Search


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MMsINC code: MMs01528566

Type: Neutral
Formula: C₁₂H₁₅N₃S

SMILES:

S=C1NN=C(N1CCC)c1cc(ccc1)C

InChI:

InChI=1/C12H15N3S/c1-3-7-15-11(13-14-12(15)16)10-6-4-5-9(2)8-10/h4-6,8H,3,7H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0786 kcal/mol

Physical Properties
Molecular Weight: 233.339 g/mol	logS: -4.06537	SlogP: 2.25672	Reactive groups: 0

Topological Properties
Globularity: 0.0413814	Sterimol/B1: 2.2973	Sterimol/B2: 2.68149	Sterimol/B3: 2.9877
Sterimol/B4: 7.7062	Sterimol/L: 12.8733

Surface and Volume Properties
Accessible surface: 447.963	Positive charged surface: 249.888	Negative charged surface: 198.075	Volume: 231.5
Hydrophobic surface: 290.358	Hydrophilic surface: 157.605

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

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Ions/Tautomers related molecules: no related molecules available.