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PUBCHEM-ZINC06584800

 MMsINC code: MMs03809525
Type: Neutral
Formula: C9H14N4O3
SMILES:   O1CC(N)(CC1N1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C9H14N4O3/c10-6-1-2-13(8(15)12-6)7-3-9(11,4-14)5-16-7/h1-2,7,14H,3-5,11H2,(H2,10,12,15)/t7-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: -0.37062  SlogP: -1.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145043  Sterimol/B1: 2.51568  Sterimol/B2: 3.07913  Sterimol/B3: 4.02508
  Sterimol/B4: 5.09764  Sterimol/L: 12.2408 
 
 Surface and Volume Properties
  Accessible surface: 407.949  Positive charged surface: 292.786  Negative charged surface: 115.163  Volume: 200.375
  Hydrophobic surface: 168.73  Hydrophilic surface: 239.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03809526
PUBCHEM-ZINC06584800