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PUBCHEM-ZINC06424973

 MMsINC code: MMs03724574
Type: Neutral
Formula: C10H13N3O5
SMILES:   O(C)C1=NC(=O)N(C=N1)C1C=C(CO)C(O)C1O
InChI:   InChI=1/C10H13N3O5/c1-18-9-11-4-13(10(17)12-9)6-2-5(3-14)7(15)8(6)16/h2,4,6-8,14-16H,3H2,1H3/t6-,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=20.0852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.23 g/mol  logS: -0.85581  SlogP: -1.5246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128347  Sterimol/B1: 3.18069  Sterimol/B2: 3.82237  Sterimol/B3: 4.4776
  Sterimol/B4: 5.00574  Sterimol/L: 13.6685 
 
 Surface and Volume Properties
  Accessible surface: 446.371  Positive charged surface: 349.223  Negative charged surface: 97.1482  Volume: 216.125
  Hydrophobic surface: 202.329  Hydrophilic surface: 244.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.