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BACHEM-ZINC02560831

 MMsINC code: MMs00483943
Type: Ionized
Formula: C9H15N4O2+
SMILES:   O=C(NC)C(NC(=O)C)Cc1[nH+]c[nH]c1
InChI:   InChI=1/C9H14N4O2/c1-6(14)13-8(9(15)10-2)3-7-4-11-5-12-7/h4-5,8H,3H2,1-2H3,(H,10,15)(H,11,12)(H,13,14)/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.245 g/mol  logS: -0.50516  SlogP: -1.37803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110808  Sterimol/B1: 2.23236  Sterimol/B2: 2.60883  Sterimol/B3: 3.51525
  Sterimol/B4: 7.7607  Sterimol/L: 12.2827 
 
 Surface and Volume Properties
  Accessible surface: 439.492  Positive charged surface: 369.263  Negative charged surface: 70.2286  Volume: 206.25
  Hydrophobic surface: 250.703  Hydrophilic surface: 188.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Parent related molecule:


MMs00483942
BACHEM-ZINC02560831