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PUBCHEM-ZINC03873277

 MMsINC code: MMs03081829
Type: Neutral
Formula: C9H11N5O4
SMILES:   O=C1NC(=Nc2ncc(nc12)C(O)C(O)CO)N
InChI:   InChI=1/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=63.8648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.218 g/mol  logS: 0.39458  SlogP: -2.3517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417889  Sterimol/B1: 2.3523  Sterimol/B2: 3.04702  Sterimol/B3: 3.55187
  Sterimol/B4: 6.23045  Sterimol/L: 14.4232 
 
 Surface and Volume Properties
  Accessible surface: 430.337  Positive charged surface: 299.889  Negative charged surface: 130.448  Volume: 205.875
  Hydrophobic surface: 107.72  Hydrophilic surface: 322.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.