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IFLAB-ZINC04940485

 MMsINC code: MMs02067826
Type: Neutral
Formula: C9H11N5O3
SMILES:   O=C1N(C=Nc2n(ncc12)CCO)CC(=O)N
InChI:   InChI=1/C9H11N5O3/c10-7(16)4-13-5-11-8-6(9(13)17)3-12-14(8)1-2-15/h3,5,15H,1-2,4H2,(H2,10,16)

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Potential Energy
Epot(MMFF94)=29.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.219 g/mol  logS: -0.69907  SlogP: -1.2573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556264  Sterimol/B1: 2.50672  Sterimol/B2: 2.88848  Sterimol/B3: 3.37603
  Sterimol/B4: 6.10139  Sterimol/L: 14.255 
 
 Surface and Volume Properties
  Accessible surface: 436.248  Positive charged surface: 314.111  Negative charged surface: 122.137  Volume: 205.125
  Hydrophobic surface: 193.748  Hydrophilic surface: 242.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.