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PUBCHEM-ZINC05499077

 MMsINC code: MMs03287672
Type: Neutral
Formula: C11H13N5O2
SMILES:   OC1C(O)C(n2c3ncnc(N)c3nc2)C=C1C
InChI:   InChI=1/C11H13N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h2-4,6,8-9,17-18H,1H3,(H2,12,13,14)/t6-,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.258 g/mol  logS: -1.66462  SlogP: -0.2732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123943  Sterimol/B1: 2.46279  Sterimol/B2: 2.59778  Sterimol/B3: 4.5043
  Sterimol/B4: 5.43507  Sterimol/L: 13.2498 
 
 Surface and Volume Properties
  Accessible surface: 439.77  Positive charged surface: 323.379  Negative charged surface: 116.391  Volume: 221.625
  Hydrophobic surface: 186.799  Hydrophilic surface: 252.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.