MMsINC Database Search


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MMsINC code: MMs03417671

Type: Neutral
Formula: C₁₁H₁₇N₆O₄P

SMILES:

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

InChI:

InChI=1/C11H17N6O4P/c1-2-3-13-9-8-10(16-11(12)15-9)17(6-14-8)4-5-21-7-22(18,19)20/h2,6H,1,3-5,7H2,(H2,18,19,20)(H3,12,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.316 kcal/mol

Physical Properties
Molecular Weight: 328.269 g/mol	logS: -1.47114	SlogP: -0.6456	Reactive groups: 0

Topological Properties
Globularity: 0.0722292	Sterimol/B1: 2.2736	Sterimol/B2: 2.75069	Sterimol/B3: 5.10443
Sterimol/B4: 7.0926	Sterimol/L: 17.4222

Surface and Volume Properties
Accessible surface: 586.194	Positive charged surface: 416.785	Negative charged surface: 169.409	Volume: 280.5
Hydrophobic surface: 243.706	Hydrophilic surface: 342.488

Pharmacophoric Properties
Hydrogen bond donors: 5	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.