MMsINC Database Search


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MMsINC code: MMs01558188

Type: Neutral
Formula: C₈H₁₀ClN₅O₂P+

SMILES:

Clc1ccc(NC(=O)NP(=O)(N[N+]#N)C)cc1

InChI:

InChI=1/C8H9ClN5O2P/c1-17(16,14-13-10)12-8(15)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2-,11,12,14,15,16)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.2422 kcal/mol

Physical Properties
Molecular Weight: 274.628 g/mol	logS: -1.88907	SlogP: 1.57188	Reactive groups: 1

Topological Properties
Globularity: 0.0588679	Sterimol/B1: 2.31965	Sterimol/B2: 2.64532	Sterimol/B3: 4.51407
Sterimol/B4: 4.82337	Sterimol/L: 16.4399

Surface and Volume Properties
Accessible surface: 464.002	Positive charged surface: 206.728	Negative charged surface: 257.275	Volume: 219.375
Hydrophobic surface: 261.907	Hydrophilic surface: 202.095

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.