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NCID-ZINC04972230

 MMsINC code: MMs02420924
Type: Neutral
Formula: C13H20N5O4+
SMILES:   O1C(C(O)C(O)C1CO)c1n[nH]c2c1ncnc2[N+](C)(C)C
InChI:   InChI=1/C13H20N5O4/c1-18(2,3)13-9-7(14-5-15-13)8(16-17-9)12-11(21)10(20)6(4-19)22-12/h5-6,10-12,19-21H,4H2,1-3H3,(H,16,17)/q+1/t6-,10+,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=85.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.334 g/mol  logS: -0.45789  SlogP: -1.2009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905437  Sterimol/B1: 2.13107  Sterimol/B2: 3.05779  Sterimol/B3: 4.24729
  Sterimol/B4: 6.52328  Sterimol/L: 15.0283 
 
 Surface and Volume Properties
  Accessible surface: 524.975  Positive charged surface: 436.603  Negative charged surface: 88.3722  Volume: 276.875
  Hydrophobic surface: 240.268  Hydrophilic surface: 284.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  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.