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SIAL-ZINC04552316

 MMsINC code: MMs03922543
Type: Neutral
Formula: C10H16N4O3
SMILES:   OC(=O)C(NC(=O)C(N)Cc1nc[nH]c1)CC
InChI:   InChI=1/C10H16N4O3/c1-2-8(10(16)17)14-9(15)7(11)3-6-4-12-5-13-6/h4-5,7-8H,2-3,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.263 g/mol  logS: -0.5658  SlogP: -0.74113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898026  Sterimol/B1: 2.23346  Sterimol/B2: 2.8076  Sterimol/B3: 4.52215
  Sterimol/B4: 6.40403  Sterimol/L: 14.1391 
 
 Surface and Volume Properties
  Accessible surface: 458.965  Positive charged surface: 326.337  Negative charged surface: 132.628  Volume: 222.875
  Hydrophobic surface: 207.387  Hydrophilic surface: 251.578
 
 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.