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NCID-ZINC04887510

 MMsINC code: MMs02412847
Type: Neutral
Formula: C12H17N5O3
SMILES:   O1CC(O)C(n2c3ncnc(N(C)C)c3nc2)CC1O
InChI:   InChI=1/C12H17N5O3/c1-16(2)11-10-12(14-5-13-11)17(6-15-10)7-3-9(19)20-4-8(7)18/h5-9,18-19H,3-4H2,1-2H3/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.3 g/mol  logS: -1.57352  SlogP: -0.3715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122386  Sterimol/B1: 3.33995  Sterimol/B2: 4.19389  Sterimol/B3: 4.45419
  Sterimol/B4: 4.56025  Sterimol/L: 12.9278 
 
 Surface and Volume Properties
  Accessible surface: 473.841  Positive charged surface: 393.4  Negative charged surface: 80.4407  Volume: 248.125
  Hydrophobic surface: 292.352  Hydrophilic surface: 181.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.