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PUBCHEM-ZINC05846029

 MMsINC code: MMs03413624
Type: Neutral
Formula: C14H22N6O3
SMILES:   O1C(CO)C(NC(CC)C)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H22N6O3/c1-3-7(2)19-9-8(4-21)23-14(11(9)22)20-6-18-10-12(15)16-5-17-13(10)20/h5-9,11,14,19,21-22H,3-4H2,1-2H3,(H2,15,16,17)/t7-,8-,9-,11+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -1.78835  SlogP: -0.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103129  Sterimol/B1: 2.15505  Sterimol/B2: 4.00765  Sterimol/B3: 5.98845
  Sterimol/B4: 6.74565  Sterimol/L: 15.9414 
 
 Surface and Volume Properties
  Accessible surface: 556.722  Positive charged surface: 423.02  Negative charged surface: 133.702  Volume: 300.25
  Hydrophobic surface: 258.096  Hydrophilic surface: 298.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03413625
PUBCHEM-ZINC05846029