MMsINC Database Search


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MMsINC code: MMs02327383

Type: Neutral
Formula: C₉H₁₅N₃S

SMILES:

S(CCCC)c1cc(nc(N)c1)N

InChI:

InChI=1/C9H15N3S/c1-2-3-4-13-7-5-8(10)12-9(11)6-7/h5-6H,2-4H2,1H3,(H4,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.96684 kcal/mol

Physical Properties
Molecular Weight: 197.306 g/mol	logS: -2.25662	SlogP: 2.1382	Reactive groups: 0

Topological Properties
Globularity: 0.0180066	Sterimol/B1: 2.37672	Sterimol/B2: 2.37847	Sterimol/B3: 3.81814
Sterimol/B4: 4.81213	Sterimol/L: 14.5516

Surface and Volume Properties
Accessible surface: 430.41	Positive charged surface: 302.182	Negative charged surface: 128.229	Volume: 198.375
Hydrophobic surface: 205.764	Hydrophilic surface: 224.646

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02327384
NCID-ZINC01696655