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NCID-ZINC05105277

 MMsINC code: MMs02441595
Type: Ionized
Formula: C9H13N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1nc(N)c(c1)C(=O)N
InChI:   InChI=1/C9H13N4O5/c10-7-3(8(11)17)1-13(12-7)9-6(16)5(15)4(2-14)18-9/h1,4-6,9,14-15H,2H2,(H2,10,12)(H2,11,17)/q-1/t4-,5+,6-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=31.8008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.226 g/mol  logS: 0.3647  SlogP: -2.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165233  Sterimol/B1: 3.84362  Sterimol/B2: 4.04318  Sterimol/B3: 4.327
  Sterimol/B4: 5.02139  Sterimol/L: 11.7473 
 
 Surface and Volume Properties
  Accessible surface: 435.102  Positive charged surface: 280.317  Negative charged surface: 154.785  Volume: 212.375
  Hydrophobic surface: 117.922  Hydrophilic surface: 317.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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MMs02441594
NCID-ZINC05105277