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IBS-ZINC05209672
MMsINC code: MMs01931271
Type:
Neutral
Formula:
C
1
7
H
2
3
N
5
O
5
SMILES:
O=C\1N(CCCCCC)C(=O)NC(=O)/C/1=C\NC(Cc1nc[nH]c1)C(O)=O
InChI:
InChI=1/C17H23N5O5/c1-2-3-4-5-6-22-15(24)12(14(23)21-17(22)27)9-19-13(16(25)26)7-11-8-18-10-20-11/h8-10,13,19H,2-7H2,1H3,(H,18,20)(H,25,26)(H,21,23,27)/b12-9-/t13-/m0/s1
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Potential Energy
Epot(MMFF94)=15.007 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 377.401 g/mol
logS: -3.12789
SlogP: 0.53757
Reactive groups: 0
Topological Properties
Globularity: 0.117303
Sterimol/B1: 3.44571
Sterimol/B2: 4.31893
Sterimol/B3: 4.83857
Sterimol/B4: 7.96417
Sterimol/L: 16.887
Surface and Volume Properties
Accessible surface: 663.523
Positive charged surface: 472.576
Negative charged surface: 190.947
Volume: 346.75
Hydrophobic surface: 364.201
Hydrophilic surface: 299.322
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs01931272
IBS-ZINC05209672