MMsINC Database Search


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MMsINC code: MMs02439076

Type: Neutral
Formula: C₉H₁₃N₅S

SMILES:

S=C(N\N=C/c1ncc(N(C)C)cc1)N

InChI:

InChI=1/C9H13N5S/c1-14(2)8-4-3-7(11-6-8)5-12-13-9(10)15/h3-6H,1-2H3,(H3,10,13,15)/b12-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9796 kcal/mol

Physical Properties
Molecular Weight: 223.304 g/mol	logS: -1.39315	SlogP: 0.3147	Reactive groups: 0

Topological Properties
Globularity: 0.0136232	Sterimol/B1: 2.58768	Sterimol/B2: 2.75555	Sterimol/B3: 4.29013
Sterimol/B4: 5.49	Sterimol/L: 13.8494

Surface and Volume Properties
Accessible surface: 445.897	Positive charged surface: 320.379	Negative charged surface: 125.517	Volume: 212.75
Hydrophobic surface: 253.502	Hydrophilic surface: 192.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.