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PUBCHEM-ZINC04533521

 MMsINC code: MMs03130721
Type: Neutral
Formula: C9H14N4O3
SMILES:   OC(=O)C(NC(=O)C(N)Cc1[nH]cnc1)C
InChI:   InChI=1/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: -0.36403  SlogP: -1.13123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619079  Sterimol/B1: 2.45011  Sterimol/B2: 3.00466  Sterimol/B3: 3.93865
  Sterimol/B4: 4.94907  Sterimol/L: 14.2767 
 
 Surface and Volume Properties
  Accessible surface: 439.132  Positive charged surface: 316.198  Negative charged surface: 122.934  Volume: 206.25
  Hydrophobic surface: 203.301  Hydrophilic surface: 235.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.