MMsINC Database Search


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MMsINC code: MMs03727761

Type: Neutral
Formula: C₁₀H₁₇N₆O₄P

SMILES:

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

InChI:

InChI=1/C10H17N6O4P/c1-15(2)8-7-9(14-10(11)13-8)16(5-12-7)3-4-20-6-21(17,18)19/h5H,3-4,6H2,1-2H3,(H2,11,13,14)(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6941 kcal/mol

Physical Properties
Molecular Weight: 316.258 g/mol	logS: -1.10586	SlogP: -1.1775	Reactive groups: 0

Topological Properties
Globularity: 0.0682024	Sterimol/B1: 2.55701	Sterimol/B2: 4.20023	Sterimol/B3: 4.85532
Sterimol/B4: 5.37942	Sterimol/L: 15.6931

Surface and Volume Properties
Accessible surface: 545.929	Positive charged surface: 433.904	Negative charged surface: 112.024	Volume: 267.875
Hydrophobic surface: 288.466	Hydrophilic surface: 257.463

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.