NCID-ZINC04430832

MMsINC code: MMs02388611

• Type: Neutral
• Formula: C₉H₁₃N₆O₈P
• SMILES: P(OCC1OC(n2nnc3c2N=C(NC3=O)N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C9H13N6O8P/c10-9-11-6-3(7(18)12-9)13-14-15(6)8-5(17)4(16)2(23-8)1-22-24(19,20)21/h2,4-5,8,16-17H,1H2,(H2,19,20,21)(H3,10,11,12,18)/t2-,4+,5-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-9.54469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.211 g/mol
• logS: 0.19468
• SlogP: -4.2785
• Reactive groups: 0

Topological Properties

• Globularity: 0.093211
• Sterimol/B1: 3.63979
• Sterimol/B2: 3.87992
• Sterimol/B3: 4.69904
• Sterimol/B4: 5.30107
• Sterimol/L: 15.717

Surface and Volume Properties

• Accessible surface: 549.157
• Positive charged surface: 326.655
• Negative charged surface: 222.502
• Volume: 265
• Hydrophobic surface: 96.2557
• Hydrophilic surface: 452.9013

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• 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