MMsINC Database Search


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MMsINC code: MMs02273845

Type: Neutral
Formula: C₇H₈N₄S

SMILES:

S=C1N=C(Nc2nc[nH]c12)CC

InChI:

InChI=1/C7H8N4S/c1-2-4-10-6-5(7(12)11-4)8-3-9-6/h3H,2H2,1H3,(H2,8,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.55833 kcal/mol

Physical Properties
Molecular Weight: 180.235 g/mol	logS: -2.72226	SlogP: 1.3192	Reactive groups: 0

Topological Properties
Globularity: 0.0232916	Sterimol/B1: 2.37479	Sterimol/B2: 2.376	Sterimol/B3: 3.95171
Sterimol/B4: 4.986	Sterimol/L: 11.8664

Surface and Volume Properties
Accessible surface: 363.292	Positive charged surface: 231.398	Negative charged surface: 131.894	Volume: 160.375
Hydrophobic surface: 162.184	Hydrophilic surface: 201.108

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02273846
NCID-ZINC01628000