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PUBCHEM-ZINC05114090

 MMsINC code: MMs03202174
Type: Neutral
Formula: C9H15N5O4
SMILES:   O=C1N=C(NC=2NCC(NC1=2)C(O)C(O)CO)N
InChI:   InChI=1/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3-,4-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=88.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: -0.10922  SlogP: -4.1245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171164  Sterimol/B1: 2.12665  Sterimol/B2: 3.01976  Sterimol/B3: 4.36886
  Sterimol/B4: 6.76355  Sterimol/L: 12.2475 
 
 Surface and Volume Properties
  Accessible surface: 434.558  Positive charged surface: 328.424  Negative charged surface: 106.134  Volume: 213.5
  Hydrophobic surface: 112.145  Hydrophilic surface: 322.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.