MMsINC Database Search


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MMsINC code: MMs02452578

Type: Neutral
Formula: C₈H₁₂N₃O₂PS

SMILES:

S=P(OC)(OC)N\N=C/c1ncccc1

InChI:

InChI=1/C8H12N3O2PS/c1-12-14(15,13-2)11-10-7-8-5-3-4-6-9-8/h3-7H,1-2H3,(H,11,15)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.887 kcal/mol

Physical Properties
Molecular Weight: 245.243 g/mol	logS: -1.74651	SlogP: 1.5224	Reactive groups: 0

Topological Properties
Globularity: 0.0760041	Sterimol/B1: 2.12133	Sterimol/B2: 2.38109	Sterimol/B3: 5.43704
Sterimol/B4: 6.81679	Sterimol/L: 12.8009

Surface and Volume Properties
Accessible surface: 447.607	Positive charged surface: 318.474	Negative charged surface: 129.133	Volume: 215.625
Hydrophobic surface: 338.497	Hydrophilic surface: 109.11

Pharmacophoric Properties
Hydrogen bond donors: 1	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.