MMsINC Database Search


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MMsINC code: MMs02828301

Type: Neutral
Formula: C₁₀H₁₄N₃O₃P

SMILES:

P(OCC)(OCC)(=O)\C(=C/c1[nH]cnc1)\C#N

InChI:

InChI=1/C10H14N3O3P/c1-3-15-17(14,16-4-2)10(6-11)5-9-7-12-8-13-9/h5,7-8H,3-4H2,1-2H3,(H,12,13)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3839 kcal/mol

Physical Properties
Molecular Weight: 255.214 g/mol	logS: -1.73958	SlogP: 1.47008	Reactive groups: 0

Topological Properties
Globularity: 0.0745819	Sterimol/B1: 2.14084	Sterimol/B2: 3.30075	Sterimol/B3: 4.20876
Sterimol/B4: 8.2243	Sterimol/L: 13.4111

Surface and Volume Properties
Accessible surface: 491.379	Positive charged surface: 324.121	Negative charged surface: 167.258	Volume: 231.875
Hydrophobic surface: 325.941	Hydrophilic surface: 165.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.