MMsINC Database Search


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MMsINC code: MMs03809921

Type: Neutral
Formula: C₁₃H₂₁N₆O₄P

SMILES:

P(O)(O)(=O)COCCn1c2nc(nc(NC3CCCC3)c2nc1)N

InChI:

InChI=1/C13H21N6O4P/c14-13-17-11(16-9-3-1-2-4-9)10-12(18-13)19(7-15-10)5-6-23-8-24(20,21)22/h7,9H,1-6,8H2,(H2,20,21,22)(H3,14,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.65495 kcal/mol

Physical Properties
Molecular Weight: 356.323 g/mol	logS: -1.93083	SlogP: 0.111	Reactive groups: 0

Topological Properties
Globularity: 0.0582837	Sterimol/B1: 2.31223	Sterimol/B2: 2.43338	Sterimol/B3: 5.27447
Sterimol/B4: 7.01458	Sterimol/L: 17.8501

Surface and Volume Properties
Accessible surface: 614.726	Positive charged surface: 463.138	Negative charged surface: 151.589	Volume: 306.5
Hydrophobic surface: 340.708	Hydrophilic surface: 274.018

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.