MMsINC Database Search


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MMsINC code: MMs02314978

Type: Neutral
Formula: C₁₁H₁₁N₆S+

SMILES:

S(Cc1ccncc1)c1nc(nc2[nH+]c[nH]c12)N

InChI:

InChI=1/C11H10N6S/c12-11-16-9-8(14-6-15-9)10(17-11)18-5-7-1-3-13-4-2-7/h1-4,6H,5H2,(H3,12,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.46283 kcal/mol

Physical Properties
Molecular Weight: 259.317 g/mol	logS: -3.61259	SlogP: 1.3079	Reactive groups: 0

Topological Properties
Globularity: 0.0681159	Sterimol/B1: 2.44696	Sterimol/B2: 4.68038	Sterimol/B3: 4.84709
Sterimol/B4: 5.22043	Sterimol/L: 14.3624

Surface and Volume Properties
Accessible surface: 479.883	Positive charged surface: 365.936	Negative charged surface: 113.947	Volume: 233.375
Hydrophobic surface: 208.494	Hydrophilic surface: 271.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02314979
NCID-ZINC01680980