MMsINC Database Search


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MMsINC code: MMs02818870

Type: Neutral
Formula: C₇H₉N₅S

SMILES:

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

InChI:

InChI=1/C7H9N5S/c1-8-7-11-5-4(9-3-10-5)6(13)12(7)2/h3H,1-2H3,(H,8,11)(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.914844 kcal/mol

Physical Properties
Molecular Weight: 195.25 g/mol	logS: -2.24836	SlogP: 0.2375	Reactive groups: 0

Topological Properties
Globularity: 0.0248322	Sterimol/B1: 2.01265	Sterimol/B2: 2.37648	Sterimol/B3: 2.50678
Sterimol/B4: 7.00972	Sterimol/L: 11.2353

Surface and Volume Properties
Accessible surface: 373.194	Positive charged surface: 278.364	Negative charged surface: 94.83	Volume: 172.5
Hydrophobic surface: 212.13	Hydrophilic surface: 161.064

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: no related molecules available.