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PUBCHEM-ZINC03869648

 MMsINC code: MMs03078740
Type: Neutral
Formula: C9H13N5O3
SMILES:   O=C1NC(=NC2NCC(=NC12)C(=O)C(O)C)N
InChI:   InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,5,7,11,15H,2H2,1H3,(H3,10,13,14,17)/t3-,5+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=37.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.235 g/mol  logS: -1.01989  SlogP: -2.8803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05663  Sterimol/B1: 2.411  Sterimol/B2: 2.69622  Sterimol/B3: 3.66996
  Sterimol/B4: 6.03136  Sterimol/L: 13.3783 
 
 Surface and Volume Properties
  Accessible surface: 421.851  Positive charged surface: 289.178  Negative charged surface: 132.673  Volume: 205.5
  Hydrophobic surface: 128.161  Hydrophilic surface: 293.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.