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NCID-ZINC04983380

 MMsINC code: MMs02423730
Type: Neutral
Formula: C9H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc(C(N)=N)c1N
InChI:   InChI=1/C9H15N5O4/c10-7(11)3-1-13-14(8(3)12)9-6(17)5(16)4(2-15)18-9/h1,4-6,9,15-17H,2,12H2,(H3,10,11)/t4-,5+,6+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=102.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: 0.23546  SlogP: -2.54363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114986  Sterimol/B1: 3.76273  Sterimol/B2: 3.77233  Sterimol/B3: 4.04008
  Sterimol/B4: 4.43441  Sterimol/L: 13.7729 
 
 Surface and Volume Properties
  Accessible surface: 452.435  Positive charged surface: 340.443  Negative charged surface: 111.992  Volume: 220.375
  Hydrophobic surface: 155.004  Hydrophilic surface: 297.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02423731
NCID-ZINC04983380