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PUBCHEM-ZINC06622437

 MMsINC code: MMs03826350
Type: Neutral
Formula: C11H17N5O3
SMILES:   OCC(N)c1[n+](CCO)c([O-])c([nH]1)Cc1[nH]cnc1
InChI:   InChI=1/C11H17N5O3/c12-8(5-18)10-15-9(3-7-4-13-6-14-7)11(19)16(10)1-2-17/h4,6,8,17-18H,1-3,5,12H2,(H2,13,14,19)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.289 g/mol  logS: 0.12687  SlogP: -0.89383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15993  Sterimol/B1: 2.6507  Sterimol/B2: 3.4738  Sterimol/B3: 4.30354
  Sterimol/B4: 6.26968  Sterimol/L: 12.7613 
 
 Surface and Volume Properties
  Accessible surface: 494.344  Positive charged surface: 392.658  Negative charged surface: 101.686  Volume: 248
  Hydrophobic surface: 247.199  Hydrophilic surface: 247.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 2
  Chiral centers: 1
 
 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


MMs03826352
PUBCHEM-ZINC06622437


MMs03826351
PUBCHEM-ZINC06622437