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PUBCHEM-ZINC03870158

MMsINC code: MMs03079303

Type: Neutral
Formula: C₁₀H₁₅N₄O₉P

SMILES:

P(OCC1OC(n2cnc(C(=O)N)c2NC=O)C(O)C1O)(O)(O)=O

InChI:

InChI=1/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0998 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.223 g/mol	logS: -0.04995	SlogP: -3.6959	Reactive groups: 0

Topological Properties
Globularity: 0.13519	Sterimol/B1: 3.0154	Sterimol/B2: 3.30086	Sterimol/B3: 5.22969
Sterimol/B4: 5.85832	Sterimol/L: 15.7392

Surface and Volume Properties
Accessible surface: 557.678	Positive charged surface: 371.545	Negative charged surface: 186.133	Volume: 276.5
Hydrophobic surface: 145.653	Hydrophilic surface: 412.025

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03079304
PUBCHEM-ZINC03870158