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PUBCHEM-ZINC05115825

 MMsINC code: MMs03203613
Type: Neutral
Formula: C9H14N4O3
SMILES:   OC(=O)C(NC(=O)C(N)C)Cc1[nH]cnc1
InChI:   InChI=1/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=45.5784 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: 0.153779  Sterimol/B1: 2.65503  Sterimol/B2: 3.75124  Sterimol/B3: 4.49215
  Sterimol/B4: 6.71947  Sterimol/L: 10.6453 
 
 Surface and Volume Properties
  Accessible surface: 424.208  Positive charged surface: 302.564  Negative charged surface: 121.644  Volume: 205.5
  Hydrophobic surface: 191.001  Hydrophilic surface: 233.207
 
 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


MMs03203614
PUBCHEM-ZINC05115825