MMsINC Database Search


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MMsINC code: MMs03454357

Type: Neutral
Formula: C₉H₁₂N₅O₃P

SMILES:

P(O)(O)(=O)\C=C\CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H12N5O3P/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-18(15,16)17/h2,4-6H,1,3H2,(H2,10,11,12)(H2,15,16,17)/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.1526 kcal/mol

Physical Properties
Molecular Weight: 269.201 g/mol	logS: -0.88306	SlogP: -0.3138	Reactive groups: 0

Topological Properties
Globularity: 0.043895	Sterimol/B1: 2.53354	Sterimol/B2: 2.57395	Sterimol/B3: 3.54815
Sterimol/B4: 6.85444	Sterimol/L: 15.2921

Surface and Volume Properties
Accessible surface: 482.709	Positive charged surface: 328.824	Negative charged surface: 153.885	Volume: 224.25
Hydrophobic surface: 165.191	Hydrophilic surface: 317.518

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.