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PUBCHEM-ZINC01760183

 MMsINC code: MMs02820132
Type: Neutral
Formula: C9H13N3O3
SMILES:   O(C(=O)C(NC(=O)C)Cc1[nH]cnc1)C
InChI:   InChI=1/C9H13N3O3/c1-6(13)12-8(9(14)15-2)3-7-4-10-5-11-7/h4-5,8H,3H2,1-2H3,(H,10,11)(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -0.76515  SlogP: -0.37013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930307  Sterimol/B1: 2.12395  Sterimol/B2: 2.83836  Sterimol/B3: 3.13308
  Sterimol/B4: 7.97672  Sterimol/L: 12.5931 
 
 Surface and Volume Properties
  Accessible surface: 415.662  Positive charged surface: 329.094  Negative charged surface: 86.5677  Volume: 197.125
  Hydrophobic surface: 312.619  Hydrophilic surface: 103.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02820133
PUBCHEM-ZINC01760183