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NCID-ZINC05352167
MMsINC code: MMs02454230
Type:
Neutral
Formula:
C
1
3
H
2
1
N
7
O
4
SMILES:
O1C(CO)C(O)C(O)C1n1nnc2c1nc(nc2NCCCC)N
InChI:
InChI=1/C13H21N7O4/c1-2-3-4-15-10-7-11(17-13(14)16-10)20(19-18-7)12-9(23)8(22)6(5-21)24-12/h6,8-9,12,21-23H,2-5H2,1H3,(H3,14,15,16,17)/t6-,8+,9-,12-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=62.6035 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 339.356 g/mol
logS: -1.75716
SlogP: -1.2775
Reactive groups: 0
Topological Properties
Globularity: 0.0455586
Sterimol/B1: 2.39519
Sterimol/B2: 3.7347
Sterimol/B3: 4.24819
Sterimol/B4: 7.22557
Sterimol/L: 18.84
Surface and Volume Properties
Accessible surface: 606.259
Positive charged surface: 449.828
Negative charged surface: 156.432
Volume: 300.875
Hydrophobic surface: 258.561
Hydrophilic surface: 347.698
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
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: 1
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs02454231
NCID-ZINC05352167