MMsINC Database Search


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MMsINC code: MMs00776692

Type: Neutral
Formula: C₁₂H₁₅N₃S

SMILES:

S=C(NCCc1c2c([nH]c1)cccc2)NC

InChI:

InChI=1/C12H15N3S/c1-13-12(16)14-7-6-9-8-15-11-5-3-2-4-10(9)11/h2-5,8,15H,6-7H2,1H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1625 kcal/mol

Physical Properties
Molecular Weight: 233.339 g/mol	logS: -2.94024	SlogP: 1.80427	Reactive groups: 1

Topological Properties
Globularity: 0.0575012	Sterimol/B1: 3.67555	Sterimol/B2: 3.88786	Sterimol/B3: 4.04386
Sterimol/B4: 5.2562	Sterimol/L: 15.0628

Surface and Volume Properties
Accessible surface: 470.998	Positive charged surface: 305.711	Negative charged surface: 161.001	Volume: 231.875
Hydrophobic surface: 321.231	Hydrophilic surface: 149.767

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.