CHEMSTAR-ZINC03073318

MMsINC code: MMs01082899

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₈P
• SMILES: P(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=-20.5745 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.223 g/mol
• logS: -0.45324
• SlogP: -3.6735
• Reactive groups: 0

Topological Properties

• Globularity: 0.0821948
• Sterimol/B1: 2.68748
• Sterimol/B2: 2.98349
• Sterimol/B3: 4.75819
• Sterimol/B4: 6.42231
• Sterimol/L: 15.9977

Surface and Volume Properties

• Accessible surface: 555.214
• Positive charged surface: 359.016
• Negative charged surface: 196.198
• Volume: 270.75
• Hydrophobic surface: 132.985
• Hydrophilic surface: 422.229

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