MMsINC Database Search


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MMsINC code: MMs01774380

Type: Neutral
Formula: C₈H₁₂N₃O₄P

SMILES:

P(OC)(OC)(=O)NC(=O)Nc1ncccc1

InChI:

InChI=1/C8H12N3O4P/c1-14-16(13,15-2)11-8(12)10-7-5-3-4-6-9-7/h3-6H,1-2H3,(H2,9,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.2765 kcal/mol

Physical Properties
Molecular Weight: 245.175 g/mol	logS: -0.61407	SlogP: 0.5338	Reactive groups: 0

Topological Properties
Globularity: 0.132332	Sterimol/B1: 2.22366	Sterimol/B2: 3.78671	Sterimol/B3: 4.06479
Sterimol/B4: 7.4348	Sterimol/L: 12.7607

Surface and Volume Properties
Accessible surface: 454.32	Positive charged surface: 334.274	Negative charged surface: 120.046	Volume: 206
Hydrophobic surface: 336.57	Hydrophilic surface: 117.75

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.