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PUBCHEM-ZINC04533516

 MMsINC code: MMs03130717
Type: Neutral
Formula: C15H18N4O3
SMILES:   OC(=O)C(NC(=O)C(N)Cc1[nH]cnc1)Cc1ccccc1
InChI:   InChI=1/C15H18N4O3/c16-12(7-11-8-17-9-18-11)14(20)19-13(15(21)22)6-10-4-2-1-3-5-10/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.334 g/mol  logS: -1.86619  SlogP: 0.09154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119041  Sterimol/B1: 2.49839  Sterimol/B2: 2.95544  Sterimol/B3: 4.15273
  Sterimol/B4: 9.07776  Sterimol/L: 13.8164 
 
 Surface and Volume Properties
  Accessible surface: 538.791  Positive charged surface: 359.934  Negative charged surface: 178.856  Volume: 285.375
  Hydrophobic surface: 330.863  Hydrophilic surface: 207.928
 
 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.