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PUBCHEM-ZINC05502231

 MMsINC code: MMs03289362
Type: Ionized
Formula: C10H14N5O+
SMILES:   O(CC)c1cc2[nH]c(nc2cc1)NC(=[NH2+])N
InChI:   InChI=1/C10H13N5O/c1-2-16-6-3-4-7-8(5-6)14-10(13-7)15-9(11)12/h3-5H,2H2,1H3,(H5,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-59.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.256 g/mol  logS: -3.10958  SlogP: -0.5527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658125  Sterimol/B1: 2.38264  Sterimol/B2: 2.38499  Sterimol/B3: 3.27111
  Sterimol/B4: 4.5869  Sterimol/L: 16.2069 
 
 Surface and Volume Properties
  Accessible surface: 451.626  Positive charged surface: 336.298  Negative charged surface: 115.328  Volume: 210.625
  Hydrophobic surface: 224.933  Hydrophilic surface: 226.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03289361
PUBCHEM-ZINC05502231