MMsINC Database Search


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MMsINC code: MMs03368282

Type: Neutral
Formula: C₇H₁₀NO₃P

SMILES:

P(O)(O)(=O)CCc1ccncc1

InChI:

InChI=1/C7H10NO3P/c9-12(10,11)6-3-7-1-4-8-5-2-7/h1-2,4-5H,3,6H2,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.0101 kcal/mol

Physical Properties
Molecular Weight: 187.135 g/mol	logS: 0.50775	SlogP: -0.26843	Reactive groups: 0

Topological Properties
Globularity: 0.0777882	Sterimol/B1: 2.44143	Sterimol/B2: 2.79692	Sterimol/B3: 3.11136
Sterimol/B4: 4.82629	Sterimol/L: 11.7557

Surface and Volume Properties
Accessible surface: 371.779	Positive charged surface: 237.968	Negative charged surface: 133.811	Volume: 162.375
Hydrophobic surface: 218.562	Hydrophilic surface: 153.217

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.