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ACROSORGANICS-ZINC00895402

 MMsINC code: MMs00008170
Type: Neutral
Formula: C9H11N5O3
SMILES:   O=C1NC(=NC=2NCC(=NC1=2)C(=O)C(O)C)N
InChI:   InChI=1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=50.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.219 g/mol  logS: -1.83204  SlogP: -2.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418568  Sterimol/B1: 2.30489  Sterimol/B2: 3.02519  Sterimol/B3: 3.52198
  Sterimol/B4: 5.79742  Sterimol/L: 13.3176 
 
 Surface and Volume Properties
  Accessible surface: 424.265  Positive charged surface: 298.875  Negative charged surface: 125.39  Volume: 198.625
  Hydrophobic surface: 101.579  Hydrophilic surface: 322.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.