MMsINC Database Search


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MMsINC code: MMs01293119

Type: Neutral
Formula: C₁₁H₁₉N₄S+

SMILES:

s1cc(nc1\N=C\N1CC[NH+](CC1)CC)C

InChI:

InChI=1/C11H18N4S/c1-3-14-4-6-15(7-5-14)9-12-11-13-10(2)8-16-11/h8-9H,3-7H2,1-2H3/p+1/b12-9+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8807 kcal/mol

Physical Properties
Molecular Weight: 239.367 g/mol	logS: -1.60634	SlogP: 0.33172	Reactive groups: 0

Topological Properties
Globularity: 0.0458326	Sterimol/B1: 2.91053	Sterimol/B2: 3.89664	Sterimol/B3: 4.05565
Sterimol/B4: 4.38647	Sterimol/L: 16.2997

Surface and Volume Properties
Accessible surface: 494.713	Positive charged surface: 365.579	Negative charged surface: 129.134	Volume: 244.5
Hydrophobic surface: 390.535	Hydrophilic surface: 104.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs01293122
ENAMINE-ZINC03167507