MMsINC Database Search


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MMsINC code: MMs03696187

Type: Neutral
Formula: C₁₂H₂₀N₅O₄P

SMILES:

P(O)(O)(=O)COC(Cn1c2ncnc(N(CC)C)c2nc1)C

InChI:

InChI=1/C12H20N5O4P/c1-4-16(3)11-10-12(14-6-13-11)17(7-15-10)5-9(2)21-8-22(18,19)20/h6-7,9H,4-5,8H2,1-3H3,(H2,18,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7511 kcal/mol

Physical Properties
Molecular Weight: 329.297 g/mol	logS: -1.43766	SlogP: 0.0189	Reactive groups: 0

Topological Properties
Globularity: 0.136058	Sterimol/B1: 4.00334	Sterimol/B2: 4.68856	Sterimol/B3: 4.91187
Sterimol/B4: 5.07038	Sterimol/L: 14.7118

Surface and Volume Properties
Accessible surface: 532.93	Positive charged surface: 418.898	Negative charged surface: 114.033	Volume: 290.5
Hydrophobic surface: 327.839	Hydrophilic surface: 205.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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.