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CHEMDIV-ZINC03906913

 MMsINC code: MMs00919327
Type: Neutral
Formula: C15H18N4O4
SMILES:   O(C)c1ccc(cc1NC(=O)Cn1nnc(c1)C(OCC)=O)C
InChI:   InChI=1/C15H18N4O4/c1-4-23-15(21)12-8-19(18-17-12)9-14(20)16-11-7-10(2)5-6-13(11)22-3/h5-8H,4,9H2,1-3H3,(H,16,20)

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Potential Energy
Epot(MMFF94)=80.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.333 g/mol  logS: -2.61778  SlogP: 1.67692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342295  Sterimol/B1: 2.91699  Sterimol/B2: 4.20217  Sterimol/B3: 4.33382
  Sterimol/B4: 6.26113  Sterimol/L: 18.5008 
 
 Surface and Volume Properties
  Accessible surface: 603.104  Positive charged surface: 400.806  Negative charged surface: 202.299  Volume: 297.875
  Hydrophobic surface: 431.954  Hydrophilic surface: 171.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.