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NCID-ZINC05883158

 MMsINC code: MMs02509374
Type: Neutral
Formula: C9H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)C(NC)=N
InChI:   InChI=1/C9H15N5O4/c1-11-7(10)8-12-3-14(13-8)9-6(17)5(16)4(2-15)18-9/h3-6,9,15-17H,2H2,1H3,(H2,10,11)/t4-,5+,6+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=96.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: 0.37931  SlogP: -2.47013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117246  Sterimol/B1: 3.10275  Sterimol/B2: 3.77745  Sterimol/B3: 4.48077
  Sterimol/B4: 4.56625  Sterimol/L: 13.5842 
 
 Surface and Volume Properties
  Accessible surface: 465.82  Positive charged surface: 368.928  Negative charged surface: 96.8914  Volume: 221.5
  Hydrophobic surface: 226.593  Hydrophilic surface: 239.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02509375
NCID-ZINC05883158