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MAYBRIDGE-ZINC00089335

 MMsINC code: MMs02129943
Type: Ionized
Formula: C11H18N5O3+
SMILES:   O(C)c1c(OC)cc(NC(NC(=[NH2+])N)=N)cc1OC
InChI:   InChI=1/C11H17N5O3/c1-17-7-4-6(15-11(14)16-10(12)13)5-8(18-2)9(7)19-3/h4-5H,1-3H3,(H6,12,13,14,15,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.4547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.297 g/mol  logS: -2.29098  SlogP: -1.27753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483093  Sterimol/B1: 2.38411  Sterimol/B2: 2.4379  Sterimol/B3: 3.75075
  Sterimol/B4: 8.91733  Sterimol/L: 15.3081 
 
 Surface and Volume Properties
  Accessible surface: 520.417  Positive charged surface: 445.518  Negative charged surface: 74.8987  Volume: 251.625
  Hydrophobic surface: 300.549  Hydrophilic surface: 219.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02129942
MAYBRIDGE-ZINC00089335