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PUBCHEM-ZINC00057518

 MMsINC code: MMs02630831
Type: Neutral
Formula: C9H15N5O3
SMILES:   O=C1NC(=NC=2NCC(NC1=2)C(O)C(O)C)N
InChI:   InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.251 g/mol  logS: -0.63897  SlogP: -3.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193574  Sterimol/B1: 2.11681  Sterimol/B2: 2.36494  Sterimol/B3: 4.94727
  Sterimol/B4: 6.14186  Sterimol/L: 11.838 
 
 Surface and Volume Properties
  Accessible surface: 410.13  Positive charged surface: 312.578  Negative charged surface: 97.5527  Volume: 207
  Hydrophobic surface: 140.8  Hydrophilic surface: 269.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.