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NCID-ZINC04983380

 MMsINC code: MMs02423731
Type: Ionized
Formula: C9H16N5O4+
SMILES:   O1C(CO)C(O)C(O)C1n1ncc(C(=[NH2+])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)/p+1/t4-,5+,6+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=55.3535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.258 g/mol  logS: 0.25985  SlogP: -4.3633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115544  Sterimol/B1: 3.11548  Sterimol/B2: 3.81194  Sterimol/B3: 3.85724
  Sterimol/B4: 4.21471  Sterimol/L: 13.2041 
 
 Surface and Volume Properties
  Accessible surface: 438.786  Positive charged surface: 341.891  Negative charged surface: 96.8947  Volume: 222.25
  Hydrophobic surface: 164.958  Hydrophilic surface: 273.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02423730
NCID-ZINC04983380