MMsINC Database Search


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MMsINC code: MMs00018239

Type: Neutral
Formula: C₁₁H₁₆N₅S+

SMILES:

S=C(Nc1ccccc1)NC(=[NH2+])NN=C(C)C

InChI:

InChI=1/C11H15N5S/c1-8(2)15-16-10(12)14-11(17)13-9-6-4-3-5-7-9/h3-7H,1-2H3,(H4,12,13,14,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.3882 kcal/mol

Physical Properties
Molecular Weight: 250.35 g/mol	logS: -3.62081	SlogP: 0.0735	Reactive groups: 0

Topological Properties
Globularity: 0.0132433	Sterimol/B1: 2.09688	Sterimol/B2: 2.41144	Sterimol/B3: 3.14974
Sterimol/B4: 6.47324	Sterimol/L: 17.0985

Surface and Volume Properties
Accessible surface: 505.529	Positive charged surface: 306.389	Negative charged surface: 199.14	Volume: 246.875
Hydrophobic surface: 341.407	Hydrophilic surface: 164.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs00018240
ACROSORGANICS-ZINC04336463