MMsINC Database Search


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MMsINC code: MMs03476682

Type: Neutral
Formula: C₁₀H₁₂N₄S

SMILES:

S=C1NN=C(N1NCc1ccccc1)C

InChI:

InChI=1/C10H12N4S/c1-8-12-13-10(15)14(8)11-7-9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8074 kcal/mol

Physical Properties
Molecular Weight: 220.3 g/mol	logS: -2.76712	SlogP: 1.4811	Reactive groups: 0

Topological Properties
Globularity: 0.0388372	Sterimol/B1: 2.02636	Sterimol/B2: 2.47493	Sterimol/B3: 3.21753
Sterimol/B4: 7.52752	Sterimol/L: 12.7766

Surface and Volume Properties
Accessible surface: 425.914	Positive charged surface: 217.916	Negative charged surface: 207.998	Volume: 210.5
Hydrophobic surface: 271.373	Hydrophilic surface: 154.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.