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MAYBRIDGE-ZINC00089548

 MMsINC code: MMs02129999
Type: Ionized
Formula: C10H14N5O2+
SMILES:   O(C(=O)c1cc(NC(NC(=[NH2+])N)=N)ccc1)C
InChI:   InChI=1/C10H13N5O2/c1-17-8(16)6-3-2-4-7(5-6)14-10(13)15-9(11)12/h2-5H,1H3,(H6,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-65.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.255 g/mol  logS: -2.52157  SlogP: -1.51673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310241  Sterimol/B1: 2.24298  Sterimol/B2: 2.73159  Sterimol/B3: 3.17202
  Sterimol/B4: 6.81824  Sterimol/L: 15.7397 
 
 Surface and Volume Properties
  Accessible surface: 468.596  Positive charged surface: 344.416  Negative charged surface: 124.179  Volume: 221.5
  Hydrophobic surface: 227.298  Hydrophilic surface: 241.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02129998
MAYBRIDGE-ZINC00089548