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NCID-ZINC04096581

 MMsINC code: MMs02382560
Type: Neutral
Formula: C9H13N5O4
SMILES:   O=C1NC(=NC=2NCC(=NC1=2)C(O)C(O)CO)N
InChI:   InChI=1/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=64.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.234 g/mol  logS: -0.7684  SlogP: -3.6417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053548  Sterimol/B1: 2.24928  Sterimol/B2: 3.21793  Sterimol/B3: 3.46737
  Sterimol/B4: 6.49946  Sterimol/L: 14.3206 
 
 Surface and Volume Properties
  Accessible surface: 444.842  Positive charged surface: 336.9  Negative charged surface: 107.942  Volume: 212
  Hydrophobic surface: 104.427  Hydrophilic surface: 340.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.