NCID-ZINC05012572

MMsINC code: MMs02428082

• Type: Neutral
• Formula: C₉H₁₃N₆O₇P
• SMILES: P(OCC1OC(n2nnc3c2N=C(NC3=O)N)CC1O)(O)(O)=O
• InChI: InChI=1/C9H13N6O7P/c10-9-11-7-6(8(17)12-9)13-14-15(7)5-1-3(16)4(22-5)2-21-23(18,19)20/h3-5,16H,1-2H2,(H2,18,19,20)(H3,10,11,12,17)/t3-,4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=-31.5903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.212 g/mol
• logS: -0.20963
• SlogP: -3.2493
• Reactive groups: 0

Topological Properties

• Globularity: 0.101519
• Sterimol/B1: 2.61972
• Sterimol/B2: 4.04178
• Sterimol/B3: 4.28346
• Sterimol/B4: 6.74655
• Sterimol/L: 15.7537

Surface and Volume Properties

• Accessible surface: 548.601
• Positive charged surface: 322.374
• Negative charged surface: 226.227
• Volume: 257.875
• Hydrophobic surface: 129.128
• Hydrophilic surface: 419.473

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1