MMsINC Database Search


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MMsINC code: MMs03696185

Type: Neutral
Formula: C₁₁H₁₉N₆O₄P

SMILES:

P(O)(O)(=O)COCCn1c2nc(nc(N(CC)C)c2nc1)N

InChI:

InChI=1/C11H19N6O4P/c1-3-16(2)9-8-10(15-11(12)14-9)17(6-13-8)4-5-21-7-22(18,19)20/h6H,3-5,7H2,1-2H3,(H2,12,14,15)(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8903 kcal/mol

Physical Properties
Molecular Weight: 330.285 g/mol	logS: -1.43307	SlogP: -0.7874	Reactive groups: 0

Topological Properties
Globularity: 0.0727587	Sterimol/B1: 2.60538	Sterimol/B2: 3.30282	Sterimol/B3: 5.0508
Sterimol/B4: 6.29516	Sterimol/L: 16.7702

Surface and Volume Properties
Accessible surface: 570.371	Positive charged surface: 436.219	Negative charged surface: 134.152	Volume: 283.625
Hydrophobic surface: 287.943	Hydrophilic surface: 282.428

Pharmacophoric Properties
Hydrogen bond donors: 4	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.