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NCID-ZINC04879981

 MMsINC code: MMs02412052
Type: Neutral
Formula: C10H13N5O5
SMILES:   O1C(C(O)C(O)C1CO)c1n[nH]c/2c1NC=N\C\2=N/O
InChI:   InChI=1/C10H13N5O5/c16-1-3-7(17)8(18)9(20-3)5-4-6(14-13-5)10(15-19)12-2-11-4/h2-3,7-9,16-19H,1H2,(H,13,14)(H,11,12,15)/t3-,7+,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=101.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.244 g/mol  logS: -0.30225  SlogP: -1.7512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131201  Sterimol/B1: 2.45543  Sterimol/B2: 2.84829  Sterimol/B3: 5.01836
  Sterimol/B4: 6.07723  Sterimol/L: 13.6683 
 
 Surface and Volume Properties
  Accessible surface: 468.735  Positive charged surface: 335.099  Negative charged surface: 133.635  Volume: 232.5
  Hydrophobic surface: 119.56  Hydrophilic surface: 349.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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: no related molecules available.