MMsINC Database Search


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MMsINC code: MMs01384140

Type: Neutral
Formula: C₁₀H₁₁N₃S

SMILES:

S=C1NC(=NN1)c1ccc(cc1)CC

InChI:

InChI=1/C10H11N3S/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8293 kcal/mol

Physical Properties
Molecular Weight: 205.285 g/mol	logS: -4.1576	SlogP: 1.38827	Reactive groups: 0

Topological Properties
Globularity: 0.0347377	Sterimol/B1: 2.03823	Sterimol/B2: 3.42768	Sterimol/B3: 3.59168
Sterimol/B4: 3.8601	Sterimol/L: 14.8006

Surface and Volume Properties
Accessible surface: 414.734	Positive charged surface: 216.762	Negative charged surface: 197.972	Volume: 196.125
Hydrophobic surface: 220.517	Hydrophilic surface: 194.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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.