MMsINC Database Search


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MMsINC code: MMs03463418

Type: Neutral
Formula: C₁₄H₂₄N₅O₅P

SMILES:

P(OC(C)C)(OC(C)C)(=O)COCCn1c2N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C14H24N5O5P/c1-9(2)23-25(21,24-10(3)4)8-22-6-5-19-7-16-11-12(19)17-14(15)18-13(11)20/h7,9-10H,5-6,8H2,1-4H3,(H3,15,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9501 kcal/mol

Physical Properties
Molecular Weight: 373.35 g/mol	logS: -2.27889	SlogP: 0.7861	Reactive groups: 0

Topological Properties
Globularity: 0.110994	Sterimol/B1: 2.39944	Sterimol/B2: 2.94672	Sterimol/B3: 5.72634
Sterimol/B4: 6.81113	Sterimol/L: 16.4868

Surface and Volume Properties
Accessible surface: 621.155	Positive charged surface: 432.706	Negative charged surface: 188.449	Volume: 334.125
Hydrophobic surface: 328.633	Hydrophilic surface: 292.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.