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NCID-ZINC01612703

 MMsINC code: MMs02262984
Type: Neutral
Formula: C11H13N5O4
SMILES:   OC1C(O)C(n2c3N=C(NC(=O)c3nc2)N)C=C1CO
InChI:   InChI=1/C11H13N5O4/c12-11-14-9-6(10(20)15-11)13-3-16(9)5-1-4(2-17)7(18)8(5)19/h1,3,5,7-8,17-19H,2H2,(H3,12,14,15,20)/t5-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.256 g/mol  logS: -1.1577  SlogP: -2.1366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141731  Sterimol/B1: 2.14235  Sterimol/B2: 2.82682  Sterimol/B3: 5.12892
  Sterimol/B4: 5.78035  Sterimol/L: 13.2216 
 
 Surface and Volume Properties
  Accessible surface: 471.686  Positive charged surface: 328.79  Negative charged surface: 142.896  Volume: 235.125
  Hydrophobic surface: 132.068  Hydrophilic surface: 339.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.