MMsINC Database Search


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MMsINC code: MMs02302668

Type: Neutral
Formula: C₉H₁₄N₅S+

SMILES:

S(CCCC)c1nc(nc2[nH+]c[nH]c12)N

InChI:

InChI=1/C9H13N5S/c1-2-3-4-15-8-6-7(12-5-11-6)13-9(10)14-8/h5H,2-4H2,1H3,(H3,10,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.6612 kcal/mol

Physical Properties
Molecular Weight: 224.312 g/mol	logS: -4.14703	SlogP: 1.2464	Reactive groups: 0

Topological Properties
Globularity: 0.0167313	Sterimol/B1: 2.3739	Sterimol/B2: 2.37901	Sterimol/B3: 3.91487
Sterimol/B4: 5.581	Sterimol/L: 14.626

Surface and Volume Properties
Accessible surface: 453.187	Positive charged surface: 356.81	Negative charged surface: 96.3769	Volume: 211.125
Hydrophobic surface: 183.643	Hydrophilic surface: 269.544

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02302669
NCID-ZINC01666463