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PUBCHEM-ZINC05498630

 MMsINC code: MMs03287534
Type: Neutral
Formula: C11H13N5O2
SMILES:   OC1C(O)C(n2c3ncnc(N)c3nc2)CC1=C
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/h3-4,6,8-9,17-18H,1-2H2,(H2,12,13,14)/t6-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.258 g/mol  logS: -1.52959  SlogP: -0.2732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123527  Sterimol/B1: 2.29251  Sterimol/B2: 2.62936  Sterimol/B3: 4.48194
  Sterimol/B4: 5.06373  Sterimol/L: 13.8314 
 
 Surface and Volume Properties
  Accessible surface: 445.107  Positive charged surface: 317.251  Negative charged surface: 127.856  Volume: 221.625
  Hydrophobic surface: 163.213  Hydrophilic surface: 281.894
 
 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.