MMsINC Database Search


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MMsINC code: MMs00260689

Type: Neutral
Formula: C₉H₁₁N₃S

SMILES:

S(CCN)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C9H11N3S/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2,(H,11,12)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4118 kcal/mol

Physical Properties
Molecular Weight: 193.274 g/mol	logS: -3.11908	SlogP: 1.6137	Reactive groups: 0

Topological Properties
Globularity: 0.0127351	Sterimol/B1: 2.29338	Sterimol/B2: 2.47524	Sterimol/B3: 3.96455
Sterimol/B4: 4.0603	Sterimol/L: 14.107

Surface and Volume Properties
Accessible surface: 410.511	Positive charged surface: 263.354	Negative charged surface: 147.157	Volume: 184.375
Hydrophobic surface: 254.554	Hydrophilic surface: 155.957

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00260691
ASINEX-ZINC02024921