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NCID-ZINC05542350

 MMsINC code: MMs02472571
Type: Neutral
Formula: C12H17N5O3
SMILES:   O1C(CO)C(O)CC1n1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C12H17N5O3/c1-16(2)11-10-12(14-5-13-11)17(6-15-10)9-3-7(19)8(4-18)20-9/h5-9,18-19H,3-4H2,1-2H3/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.3 g/mol  logS: -1.57352  SlogP: -0.3715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642303  Sterimol/B1: 2.96971  Sterimol/B2: 3.636  Sterimol/B3: 3.69461
  Sterimol/B4: 4.87875  Sterimol/L: 15.1538 
 
 Surface and Volume Properties
  Accessible surface: 504.879  Positive charged surface: 430.661  Negative charged surface: 74.2176  Volume: 253.375
  Hydrophobic surface: 325.435  Hydrophilic surface: 179.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.