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MAYBRIDGE-ZINC04324703

 MMsINC code: MMs02166822
Type: Neutral
Formula: C9H15N3O4
SMILES:   O=C1NCCN1CCNC(=O)CCC(O)=O
InChI:   InChI=1/C9H15N3O4/c13-7(1-2-8(14)15)10-3-5-12-6-4-11-9(12)16/h1-6H2,(H,10,13)(H,11,16)(H,14,15)

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Potential Energy
Epot(MMFF94)=-6.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.236 g/mol  logS: 0.42057  SlogP: -1.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051233  Sterimol/B1: 2.52629  Sterimol/B2: 3.28613  Sterimol/B3: 3.66864
  Sterimol/B4: 4.13647  Sterimol/L: 16.3291 
 
 Surface and Volume Properties
  Accessible surface: 458.108  Positive charged surface: 343.821  Negative charged surface: 114.286  Volume: 206.75
  Hydrophobic surface: 232.313  Hydrophilic surface: 225.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02166823
MAYBRIDGE-ZINC04324703