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NCID-ZINC05545126

 MMsINC code: MMs02473585
Type: Neutral
Formula: C10H11N5O2
SMILES:   O=C1N=CNc2n(nnc12)C1CC(C=C1)CO
InChI:   InChI=1/C10H11N5O2/c16-4-6-1-2-7(3-6)15-9-8(13-14-15)10(17)12-5-11-9/h1-2,5-7,16H,3-4H2,(H,11,12,17)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=72.7231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.231 g/mol  logS: -0.81259  SlogP: 0.0771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129137  Sterimol/B1: 2.75835  Sterimol/B2: 2.96877  Sterimol/B3: 4.38042
  Sterimol/B4: 5.05512  Sterimol/L: 11.836 
 
 Surface and Volume Properties
  Accessible surface: 416.126  Positive charged surface: 263.738  Negative charged surface: 152.388  Volume: 202.75
  Hydrophobic surface: 180.939  Hydrophilic surface: 235.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.