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NCID-ZINC00002454

 MMsINC code: MMs02212820
Type: Neutral
Formula: C12H18N6O3
SMILES:   OC1C(O)C(n2c3nc(nc(NC)c3nc2)N)CC1CO
InChI:   InChI=1/C12H18N6O3/c1-14-10-7-11(17-12(13)16-10)18(4-15-7)6-2-5(3-19)8(20)9(6)21/h4-6,8-9,19-21H,2-3H2,1H3,(H3,13,14,16,17)/t5-,6-,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.315 g/mol  logS: -1.61561  SlogP: -1.1792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857364  Sterimol/B1: 2.56331  Sterimol/B2: 3.79204  Sterimol/B3: 4.07742
  Sterimol/B4: 6.11968  Sterimol/L: 15.8526 
 
 Surface and Volume Properties
  Accessible surface: 520.459  Positive charged surface: 428.744  Negative charged surface: 91.7147  Volume: 263.25
  Hydrophobic surface: 243.187  Hydrophilic surface: 277.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.