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PUBCHEM-ZINC05389749

 MMsINC code: MMs03255557
Type: Neutral
Formula: C14H17N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2c(C#N)c1OCC
InChI:   InChI=1/C14H17N5O5/c1-2-23-13-6(3-15)8-11(16)17-5-18-12(8)19(13)14-10(22)9(21)7(4-20)24-14/h5,7,9-10,14,20-22H,2,4H2,1H3,(H2,16,17,18)/t7-,9+,10-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=107.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.32 g/mol  logS: -2.34522  SlogP: -1.00912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121587  Sterimol/B1: 2.28635  Sterimol/B2: 2.65322  Sterimol/B3: 4.32321
  Sterimol/B4: 9.43721  Sterimol/L: 12.8883 
 
 Surface and Volume Properties
  Accessible surface: 529.996  Positive charged surface: 385.371  Negative charged surface: 139.466  Volume: 289.125
  Hydrophobic surface: 204.733  Hydrophilic surface: 325.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.