MMsINC Database Search


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MMsINC code: MMs02403808

Type: Neutral
Formula: C₁₄H₁₅N₅OS

SMILES:

S=C(N\N=C/c1ncccc1OCc1cc(N)ccc1)N

InChI:

InChI=1/C14H15N5OS/c15-11-4-1-3-10(7-11)9-20-13-5-2-6-17-12(13)8-18-19-14(16)21/h1-8H,9,15H2,(H3,16,19,21)/b18-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0768 kcal/mol

Physical Properties
Molecular Weight: 301.374 g/mol	logS: -3.0049	SlogP: 1.6763	Reactive groups: 0

Topological Properties
Globularity: 0.0769502	Sterimol/B1: 2.4688	Sterimol/B2: 4.30594	Sterimol/B3: 5.69679
Sterimol/B4: 6.35436	Sterimol/L: 16.5651

Surface and Volume Properties
Accessible surface: 561.006	Positive charged surface: 351.452	Negative charged surface: 209.554	Volume: 279.25
Hydrophobic surface: 300.442	Hydrophilic surface: 260.564

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.