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PUBCHEM-ZINC06691153

 MMsINC code: MMs03838635
Type: Neutral
Formula: C9H19N5O3
SMILES:   OC(=O)CCNC(=O)C(N)CCCN=C(N)N
InChI:   InChI=1/C9H19N5O3/c10-6(2-1-4-14-9(11)12)8(17)13-5-3-7(15)16/h6H,1-5,10H2,(H,13,17)(H,15,16)(H4,11,12,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.60292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.283 g/mol  logS: -0.05631  SlogP: -2.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481765  Sterimol/B1: 2.54175  Sterimol/B2: 3.61617  Sterimol/B3: 3.90762
  Sterimol/B4: 4.477  Sterimol/L: 17.6906 
 
 Surface and Volume Properties
  Accessible surface: 507.601  Positive charged surface: 374.468  Negative charged surface: 133.133  Volume: 227.625
  Hydrophobic surface: 170.091  Hydrophilic surface: 337.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03838636
PUBCHEM-ZINC06691153