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MAYBRIDGE-ZINC00895265

 MMsINC code: MMs02147678
Type: Ionized
Formula: C4H7N4O4-
SMILES:   O=C([O-])C(NC(=O)N)NC(=O)N
InChI:   InChI=1/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-44.3652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.124 g/mol  logS: 0.03288  SlogP: -3.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137484  Sterimol/B1: 2.87183  Sterimol/B2: 3.1287  Sterimol/B3: 4.00045
  Sterimol/B4: 4.09842  Sterimol/L: 10.2556 
 
 Surface and Volume Properties
  Accessible surface: 341.832  Positive charged surface: 196.595  Negative charged surface: 145.237  Volume: 136.375
  Hydrophobic surface: 10.0891  Hydrophilic surface: 331.7429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs02147677
MAYBRIDGE-ZINC00895265