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NCID-ZINC05385970

 MMsINC code: MMs02457534
Type: Neutral
Formula: C8H9N5O3
SMILES:   O=C1NC(=NC=2N(CC(=NC1=2)C(O)=O)C)N
InChI:   InChI=1/C8H9N5O3/c1-13-2-3(7(15)16)10-4-5(13)11-8(9)12-6(4)14/h2H2,1H3,(H,15,16)(H3,9,11,12,14)

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Potential Energy
Epot(MMFF94)=41.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.192 g/mol  logS: -1.50281  SlogP: -1.929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373394  Sterimol/B1: 2.20543  Sterimol/B2: 2.54589  Sterimol/B3: 3.63278
  Sterimol/B4: 7.60237  Sterimol/L: 12.1851 
 
 Surface and Volume Properties
  Accessible surface: 402.564  Positive charged surface: 294.088  Negative charged surface: 108.476  Volume: 182.5
  Hydrophobic surface: 116.187  Hydrophilic surface: 286.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02457535
NCID-ZINC05385970